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Kunal Roy

Jadavpur UniversityIN
ORCID0000-0003-4486-8074
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h-index
63

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Citations
19,690

via OpenAlex

Publications
434

About

Co-Editor-in-Chief, Molecular Diversity (Springer) (http://www.springeronline.com/journal/11030/) [Impact Factor 2.229 (2017)] Member of the Editorial Advisory Board, European Journal of Medicinal Chemistry (Elsevier, http://www.elsevier.com/locate/ejmech/) [Impact Factor 3.432 (2013)] Member of the Editorial Advisory Board, Chemical Biology and Drug Design (Wiley, http://onlinelibrary.wiley.com/journal/10.1111/(ISSN)1747-0285) [Impact Factor 2.507 (2013)] Member of the Editorial Advisory Board, Expert Opinion on Drug Discovery (Informa, http://informahealthcare.com/loi/edc ) [Impact Factor 3.467 (2013)] Member of the Editorial Advisory Board, Letters in Drug Design and Discovery (Bentham, http://benthamscience.com/journal/index.php?journalID=lddd) [Impact Factor 0.961 (2013)] Editor-in-Chief, International Journal of Quantitative Structure-Property Relationships (IJQSPR), http://www.igi-global.com/journal/international-journal-quantitative-structure-property/126552 Former Commonwealth Academic Staff Fellow, University of Manchester (2007-08) Former Marie Curie International Incoming Fellow, University of Manchester (2013-15) Guest Editor, Special Issue of Molecular Diversity (http://www.springeronline.com/journal/11030/) on "Topological Descriptors in Drug Design and Modeling Studies" [Vol. 8, No. 4, 2004] Guest Editor, Special Issue of Molecular Diversity (http://www.springeronline.com/journal/11030/) on "Ecotoxicological Modeling and Risk Assessment Using Chemometric Tools" [Vol. 10, No. 2, 2006]

Research areas

  • Quantitative structure–activity relationship
  • Chemistry
  • Biology
  • Computer science
  • Organic chemistry

Publications (434)

Sorted by most cited.

  1. Consensus QSAR modeling of toxicity of pharmaceuticals to different aquatic organisms: Ranking and prioritization of the DrugBank database compounds

    2018

    View DOI
    135 cites

  2. QSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors

    Journal of Hazardous Materials1970journal article

    View DOI
    104 cites

  3. Quantitative structure–activity relationship for toxicity of ionic liquids to Daphnia magna: Aromaticity vs. lipophilicity

    Chemosphere2014journal article

    View DOI
    87 cites

  4. QSAR studies of CYP2D6 inhibitor aryloxypropanolamines using 2D and 3D descriptors

    Chemical Biology and Drug Design1970journal article

    View DOI
    86 cites

  5. Electrotopological state atom (E-State) index in drug design, QSAR, property prediction and toxicity assessment

    Current Computer-Aided Drug Design1970journal article

    79 cites

  6. Exploring QSAR of thiazole and thiadiazole derivatives as potent and selective human adenosine A3 receptor antagonists using FA and GFA techniques

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    78 cites

  7. Predictive QSPR modeling of the acidic dissociation constant (pk a) of phenols in different solvents

    Journal of Physical Organic Chemistry1970journal article

    View DOI
    71 cites

  8. Development of a simple, interpretable and easily transferable QSAR model for quick screening antiviral databases in search of novel 3C-like protease (3CLpro) enzyme inhibitors against SARS-CoV diseases

    SAR and QSAR in Environmental Research2020journal article

    View DOI
    70 cites

  9. On Some Novel Similarity-Based Functions Used in the ML-Based q-RASAR Approach for Efficient Quantitative Predictions of Selected Toxicity End Points

    Chemical Research in Toxicology2023journal article

    View DOI
    67 cites

  10. Prediction of aquatic toxicity of chemical mixtures by the QSAR approach using 2D structural descriptors

    Journal of Hazardous Materials2021journal article

    View DOI
    67 cites

  11. On some novel extended topochemical atom (ETA) parameters for effective encoding of chemical information and modelling of fundamental physicochemical properties

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    66 cites

  12. QSAR by LFER model of HIV protease inhibitor mannitol derivatives using FA-MLR, PCRA, and PLS techniques

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    65 cites

  13. Ecotoxicological QSAR modeling of organic compounds against fish: Application of fragment based descriptors in feature analysis

    2019

    View DOI
    63 cites

  14. QSTR with extended topochemical atom (ETA) indices. 16. Development of predictive classification and regression models for toxicity of ionic liquids towards Daphnia magna

    Journal of Hazardous Materials1970journal article

    View DOI
    59 cites

  15. In silico modeling for dual inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes in Alzheimer’s disease

    2020

    View DOI
    56 cites

  16. Exploring QSARs with Extended Topochemical Atom (ETA) indices for modeling chemical and drug toxicity

    Current Pharmaceutical Design1970journal article

    View DOI
    54 cites

  17. Exploring 2D and 3D QSARs of 2,4-diphenyl-1,3-oxazolines for ovicidal activity against Tetranychus urticae

    QSAR and Combinatorial Science1970journal article

    View DOI
    51 cites

  18. First report on development of quantitative interspecies structure-carcinogenicity relationship models and exploring discriminatory features for rodent carcinogenicity of diverse organic chemicals using OECD guidelines

    Chemosphere1970journal article

    View DOI
    47 cites

  19. Predictive QSAR modelling of algal toxicity of ionic liquids and its interspecies correlation with Daphnia toxicity

    Environmental Science and Pollution Research1970journal article

    View DOI
    47 cites

  20. First report on a classification-based QSAR model for chemical toxicity to earthworm

    Journal of Hazardous Materials2020journal article

    View DOI
    44 cites

  21. Molecular docking and QSAR studies of aromatase inhibitor androstenedione derivatives

    Journal of Pharmacy and Pharmacology1970journal article

    View DOI
    42 cites

  22. QSPR with extended topochemical atom (ETA) indices: Modeling of critical micelle concentration of non-ionic surfactants

    Chemical Engineering Science1970journal article

    View DOI
    39 cites

  23. Interspecies quantitative structure-toxicity-toxicity (QSTTR) relationship modeling of ionic liquids. Toxicity of ionic liquids to V. fischeri, D. magna and S. vacuolatus

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    38 cites

  24. QSAR with quantum topological molecular similarity indices: Toxicity of aromatic aldehydes to Tetrahymena pyriformis

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    37 cites

  25. QSPR of the bioconcentration factors of non-ionic organic compounds in fish using extended topochemical atom (ETA) indices

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    37 cites

  26. Background of QSAR and Historical Developments

    2015

    View DOI
    36 cites

  27. QSTR with extended topochemical atom (ETA) indices. 12. QSAR for the toxicity of diverse aromatic compounds to Tetrahymena pyriformis using chemometric tools

    Chemosphere1970journal article

    View DOI
    36 cites

  28. QSAR analyses of 3-(4-benzylpiperidin-1-yl)-.N-phenylpropylamine derivatives as potent CCR5 antagonists

    Journal of Chemical Information and Modeling1970journal article

    View DOI
    36 cites

  29. Quantitative structure-activity relationship modeling of antioxidant activities of hydroxybenzalacetones using quantum chemical, physicochemical and spatial descriptors

    Chemical Biology and Drug Design1970journal article

    View DOI
    34 cites

  30. Predictive QSAR modeling of HIV reverse transcriptase inhibitor TIBO derivatives

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    34 cites

  31. Comparative QSPR studies with molecular connectivity, molecular negentropy and TAU indices: Part I: Molecular thermochemical properties of diverse functional acyclic compounds

    Journal of Molecular Modeling1970journal article

    View DOI
    34 cites

  32. Application of cross-validation strategies to avoid overestimation of performance of 2D-QSAR models for the prediction of aquatic toxicity of chemical mixtures

    2022

    View DOI
    33 cites

  33. Predictive Quantitative Read-Across Structure–Property Relationship Modeling of the Retention Time (Log tR) of Pesticide Residues Present in Foods and Vegetables

    Journal of Agricultural and Food Chemistry2023journal article

    View DOI
    31 cites

  34. QSPR with extended topochemical atom (ETA) indices, 3: Modeling of critical micelle concentration of cationic surfactants

    Chemical Engineering Science1970journal article

    View DOI
    29 cites

  35. QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants

    Journal of Chemical Information and Computer Sciences1970journal article

    View DOI
    29 cites

  36. Chemometric modeling to predict air half-life of persistent organic pollutants (POPs)

    Journal of Hazardous Materials2020journal article

    View DOI
    28 cites

  37. Exploring simple, transparent, interpretable and predictive QSAR models for classification and quantitative prediction of rat toxicity of ionic liquids using OECD recommended guidelines

    Chemosphere1970journal article

    View DOI
    28 cites

  38. Chemical similarity and machine learning-based approaches for the prediction of aquatic toxicity of binary and multicomponent pharmaceutical and pesticide mixtures against Aliivibrio fischeri

    Chemosphere2022journal article

    View DOI
    25 cites

  39. Chemometric modeling of free radical scavenging activity of flavone derivatives

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    24 cites

  40. Chemical Information and Descriptors

    2015

    View DOI
    23 cites

  41. Development of a temperature dependent 2D-QSPR model for viscosity of diverse functional ionic liquids

    Journal of Molecular Liquids2017journal article

    View DOI
    22 cites

  42. On Extended Topochemical Atom (ETA) Indices for QSPR Studies

    Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications2011book chapter

    View DOI
    22 cites

  43. Development of a read-across-derived classification model for the predictions of mutagenicity data and its comparison with traditional QSAR models and expert systems

    2023

    View DOI
    21 cites

  44. First report on predictive chemometric modeling, 3D-toxicophore mapping and in silico screening of in vitro basal cytotoxicity of diverse organic chemicals

    Toxicology in Vitro1970journal article

    View DOI
    21 cites

  45. QSTR with extended topochemical atom (ETA) indices. 15. Development of predictive models for toxicity of organic chemicals against fathead minnow using second-generation ETA indices

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    21 cites

  46. Development of classification-and regression-based QSAR models and in silico screening of skin sensitisation potential of diverse organic chemicals

    Molecular Simulation1970journal article

    View DOI
    20 cites

  47. QSPR of n-octanol/water partition coefficient of nonionic organic compounds using Extended Topochemical Atom (ETA) indices

    QSAR and Combinatorial Science1970journal article

    View DOI
    20 cites

  48. The “ETA” Indices in QSAR/QSPR/QSTR Research

    1970book chapter

    View DOI
    20 cites

  49. Classical QSAR modeling of CCR5 receptor binding affinity of substituted benzylpyrazoles

    QSAR and Combinatorial Science1970journal article

    View DOI
    20 cites

  50. Application of QSARs in identification of mutagenicity mechanisms of nitro and amino aromatic compounds against Salmonella typhimurium species

    2020

    View DOI
    19 cites

  51. Application of machine learning‐based read‐across structure‐property relationship (RASPR) as a new tool for predictive modelling: Prediction of power conversion efficiency (PCE) for selected classes of organic dyes in dye‐sensitized solar cells (DSSCs)

    Molecular Informatics2024journal article

    View DOI
    18 cites

  52. Molecular shape analysis of antioxidant and squalene synthase inhibitory activities of aromatic tetrahydro-1,4-oxazine derivatives

    Chemical Biology and Drug Design1970journal article

    View DOI
    18 cites

  53. QSAR modeling with ETA indices for cytotoxicity and enzymatic activity of diverse chemicals

    2020

    View DOI
    17 cites

  54. Greener chemicals for the future: QSAR modelling of the PBT index using ETA descriptors

    2018

    View DOI
    17 cites

  55. Exploring predictive QSAR models using quantum topological molecular similarity (QTMS) descriptors for toxicity of nitroaromatics to Saccharomyces cerevisiae

    QSAR and Combinatorial Science1970journal article

    View DOI
    17 cites

  56. QSPR modeling of octanol-water partition coefficient and organic carbon normalized sorption coefficient of diverse organic chemicals using Extended Topochemical Atom (ETA) indices

    Ecotoxicology and Environmental Safety2021journal article

    View DOI
    16 cites

  57. Development and validation of regression-based QSAR models for quantification of contributions of molecular fragments to skin sensitization potency of diverse organic chemicals

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    16 cites

  58. QSPR with extended topochemical atom (ETA) indices: Exploring effects of hydrophobicity, branching and electronic parameters on logCMC values of anionic surfactants

    Chemical Engineering Science1970journal article

    View DOI
    15 cites

  59. Quantitative read-across structure-activity relationship (q-RASAR): A novel approach to estimate the subchronic oral safety (NOAEL) of diverse organic chemicals in rats

    2024

    View DOI
    14 cites

  60. In silico development, validation and comparison of predictive QSAR models for lipid peroxidation inhibitory activity of cinnamic acid and caffeic acid derivatives using multiple chemometric and cheminformatics tools

    Journal of Molecular Modeling1970journal article

    View DOI
    14 cites

  61. QSAR of antilipid peroxidative activity of substituted benzodioxoles using chemometric tools

    Journal of Computational Chemistry1970journal article

    View DOI
    13 cites

  62. Chemometric modeling of the chromatographic lipophilicity parameter logk0 of ionic liquid cations with ETA and QTMS descriptors

    Journal of Molecular Liquids2014journal article

    View DOI
    11 cites

  63. QSAR modeling of peripheral versus central benzodiazepine receptor binding affinity of 2-phenylimidazo[1,2-a]pyridineacetamides using optimal descriptors calculated with SMILES

    QSAR and Combinatorial Science1970journal article

    View DOI
    11 cites

  64. Cheminformatic modelling of β-amyloid aggregation inhibitory activity against Alzheimer's disease

    2020

    View DOI
    10 cites

  65. Predictive modeling of chemical toxicity towards Pseudokirchneriella subcapitata using regression and classification based approaches

    Ecotoxicology and Environmental Safety2014journal article

    View DOI
    10 cites

  66. QSPR modeling of the water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants

    Journal of Molecular Modeling1970journal article

    View DOI
    10 cites

  67. First report on chemometric modeling of hydrolysis half-lives of organic chemicals

    Environmental Science and Pollution Research2021journal article

    View DOI
    9 cites

  68. Predictive QSPR modelling for the olfactory threshold of a series of pyrazine derivatives

    Flavour and Fragrance Journal1970journal article

    View DOI
    9 cites

  69. Exploring 3D-QSAR of thiazole and thiadiazole derivatives as potent and selective human adenosine A3 receptor antagonists+

    Journal of Molecular Modeling1970journal article

    View DOI
    9 cites

  70. Chemometric Modelling of Heat Release Capacity, Total Heat Release and Char Formation of Polymers to Assess Their Flammability Characteristics

    Molecular Informatics2022journal article

    View DOI
    8 cites

  71. Exploring QSAR for CYP11B2 binding affinity and CYP11B2/CYP11B1 selectivity of diverse functional compounds using GFA and G/PLS techniques

    Journal of Enzyme Inhibition and Medicinal Chemistry1970journal article

    View DOI
    8 cites

  72. Machine learning assisted classification RASAR modeling for the nephrotoxicity potential of a curated set of orally active drugs

    Scientific Reports2025journal article

    View DOI
    7 cites

  73. Prediction of cytotoxicity of heavy metals adsorbed on nano-TiO2 with periodic table descriptors using machine learning approaches

    Beilstein Journal of Nanotechnology2023journal article

    View DOI
    7 cites

  74. QSPR of antioxidant phenolic compounds using quantum chemical descriptors

    Molecular Simulation1970journal article

    View DOI
    7 cites

  75. The “ETA” Indices in QSAR/QSPR/QSTR Research

    Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment1970book chapter

    View DOI
    6 cites

  76. Environmental toxicological fate prediction of diverse organic chemicals based on steady-state compartmental chemical mass ratio using quantitative structure-fate relationship (QSFR) models

    Chemosphere1970journal article

    View DOI
    6 cites

  77. Modeling adsorption of organic compounds on activated carbon using ETA indices

    Chemical Engineering Science1970journal article

    View DOI
    6 cites

  78. QSAR modeling of anti-HIV activities of alkenyldiarylmethanes using topological and physicochemical descriptors

    Drug Design and Discovery1970journal article

    View DOI
    5 cites

  79. Exploring molecular fingerprints of selective PPARδ agonists through comparative and validated chemometric techniques

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    5 cites

  80. A quantitative structure-property relationship approach to determine the essential molecular functionalities of potent odorants

    Flavour and Fragrance Journal1970journal article

    View DOI
    5 cites

  81. Chemometric modeling of refractive index of polymers using 2D descriptors: A QSPR approach

    2018

    View DOI
    2 cites

  82. On extended topochemical atom (ETA) indices for QSPR studies

    Nanotechnology: Concepts, Methodologies, Tools, and Applications1970book

    View DOI
    2 cites

  83. The multiclass ARKA framework for developing improved quantitative RASAR models

    2025preprint

    View DOI
    1 cites

  84. Machine learning-assisted c-RASAR modeling of a curated set of orally active nephrotoxic drugs: Similarity-based predictions from close source neighbors

    2024preprint

    View DOI
    1 cites

  85. From chemical similarity measures to an unconventional modeling framework: The application of c-RASAR along with dimensionality reduction techniques in a representative hepatotoxicity dataset

    2024preprint

    View DOI
    1 cites

  86. Prediction-inspired intelligent training for the development of c-RASAR models for organic skin sensitizers: Assessment of classification error rate from novel similarity coefficients

    2023preprint

    View DOI
    1 cites

  87. Chemometric modelling of triphenylmethyl derivatives as potent anticancer agents

    Molecular Simulation1970journal article

    View DOI
    1 cites

  88. A read-across data gap filling approach for the emission of Volatile Organic Compounds (VOCs) in plastic waste recycling

    Next Sustainability2026journal article

    View DOI
    0 cites

  89. Machine Learning-Based Quantitative Structure Activity Relationship Modeling of Repeated Dose Toxicity: A Data-Driven Approach Following Organisation for Economic Co-operation and Development Test Guidelines 407, 408, and 422 Supported by Experimental Validation

    Chemical Research in Toxicology2026journal article

    View DOI
    0 cites

  90. AI and ML for small molecule drug discovery in the big data era IV

    Molecular Diversity2026journal article

    View DOI
    0 cites

  91. Machine Learning-Based QSPR Modeling of log CMC Values of Per- and Polyfluoroalkyl Substances (PFASs) and the Identification of Property Cliffs

    Industrial & Engineering Chemistry Research2026journal article

    View DOI
    0 cites

  92. Nanoinformatics: spanning scales, systems and solutions

    Beilstein Journal of Nanotechnology2026journal article

    View DOI
    0 cites

  93. Machine-learning driven structural space exploration for the characterization of the sweetness and bitterness profile of the most extensive set of organic compounds

    Journal of the Indian Chemical Society2026journal article

    View DOI
    0 cites

  94. From Feature‐Based Chemical Similarity to Chemical Language Models—A Paradigm Shift in Computer‐Aided Molecular Design and Property Predictions

    WIREs Computational Molecular Science2025journal article

    View DOI
    0 cites

  95. Assessing biodegradability potential of organic chemicals in aquatic and soil environment through classification-based machine learning models developed in accordance with OECD standards

    Science of The Total Environment2025journal article

    View DOI
    0 cites

  96. Prediction of bioconcentration factors (BCFs) and bioaccumulation factors (BAFs) for per- and polyfluoroalkyl substances (PFASs) using Read-Across and q-RASPR

    Science of The Total Environment2025journal article

    View DOI
    0 cites

  97. Quantitative read-across structure-property relationship (q-RASPR)-based lipid-normalized dietary biomagnification (BMFL) prediction: A framework for evaluating biomagnification potential of organic chemicals in the aquatic ecosystem

    Aquatic Toxicology2025journal article

    View DOI
    0 cites

  98. A bibliometric analysis of the Cheminformatics/QSAR literature (2000–2023) for predictive modeling in data science using the SCOPUS database

    Molecular Diversity2025journal article

    View DOI
    0 cites

  99. Machine learning-based q-RASAR modelling for the in silico identification of novel α7nAChR agonists for anti-Alzheimer’s drug discovery

    SAR and QSAR in Environmental Research2025journal article

    View DOI
    0 cites

  100. Chronic and acute eco-toxicity modeling of carcinogenic and hazardous air pollutants toward humans for critical risk assessment and regulatory decision-making

    Computational Toxicology2025journal article

    View DOI
    0 cites

  101. Development of Machine Learning‐Based Models for Mutagenicity Predictions with Applications to Non‐Sugar Sweeteners

    Molecular Informatics2025journal article

    View DOI
    0 cites

  102. QSPR modeling of thermal stability of reactive and self-reactive chemicals using 2D descriptors: Predictions of heat of decomposition, Self-Accelerating decomposition temperature, and onset temperature

    Materials Today Communications2025journal article

    View DOI
    0 cites

  103. A New Approach Methodology (NAM) for carcinogenicity prediction of organic chemicals using the Multiclass ARKA framework and machine-learning-based stacking regression

    Journal of Hazardous Materials2025preprint

    View DOI
    0 cites

  104. Hybrid model development through the integration of quantitative read-across (qRA) hypothesis with the QSAR framework: An alternative risk assessment of acute inhalation toxicity testing in rats

    Chemosphere2025journal article

    View DOI
    0 cites

  105. Intelligent consensus-based predictions of early life stage toxicity in fish tested in compliance with OECD Test Guideline 210

    Aquatic Toxicology2025journal article

    View DOI
    0 cites

  106. The q-RASPR approach for predicting the property and fate of persistent organic pollutants

    Scientific Reports2025journal article

    View DOI
    0 cites

  107. The round-robin approach applied to nanoinformatics: consensus prediction of nanomaterials zeta potential

    Beilstein Journal of Nanotechnology2024journal article

    View DOI
    0 cites

  108. Organic Sunscreens and Their Products of Degradation in Biotic and Abiotic Conditions—In Silico Studies of Drug-Likeness and Human Placental Transport

    International Journal of Molecular Sciences2024journal article

    View DOI
    0 cites

  109. Insights into nanoparticle toxicity against aquatic organisms using multivariate regression, read-across, and ML algorithms: Predictive models for Daphnia magna and Danio rerio

    Aquatic Toxicology2024journal article

    View DOI
    0 cites

  110. Molecular similarity in chemical informatics and predictive toxicity modeling: from quantitative read-across (q-RA) to quantitative read-across structure–activity relationship (q-RASAR) with the application of machine learning

    Critical Reviews in Toxicology2024journal article

    View DOI
    0 cites

  111. The application of chemical similarity measures in an unconventional modeling framework c-RASAR along with dimensionality reduction techniques to a representative hepatotoxicity dataset

    Scientific Reports2024journal article

    View DOI
    0 cites

  112. Safer and greener chemicals for the aquatic ecosystem: Chemometric modeling of the prolonged and chronic aquatic toxicity of chemicals on Oryzias latipes

    Aquatic Toxicology2024journal article

    View DOI
    0 cites

  113. Intelligent Consensus Predictions of the Retention Index of Flavor and Fragrance Compounds Using 2D Descriptors

    2024

    View DOI
    0 cites

  114. How to correctly develop q-RASAR models for predictive cheminformatics

    Expert Opinion on Drug Discovery2024journal article

    View DOI
    0 cites

  115. Breaking the Barriers: Machine-Learning-Based c-RASAR Approach for Accurate Blood–Brain Barrier Permeability Prediction

    Journal of Chemical Information and Modeling2024journal article

    View DOI
    0 cites

  116. The Round Robin approach applied to nanoinformatics: consensus prediction of nanomaterials zeta potential

    2024preprint

    View DOI
    0 cites

  117. Chemometric modeling of pharmaceuticals for partitioning between sludge and aqueous phase during the wastewater treatment process

    Environmental Science and Pollution Research2024journal article

    View DOI
    0 cites

  118. ARKA: A framework of dimensionality reduction for machine-learning classification modeling, risk assessment, and data gap-filling of sparse environmental toxicity data

    2024preprint

    View DOI
    0 cites

  119. Exploring the relationships between physiochemical properties of nanoparticles and cell damage to combat cancer growth using simple periodic table-based descriptors

    Beilstein Journal of Nanotechnology2024journal article

    View DOI
    0 cites

  120. Chronic aquatic toxicity assessment of diverse chemicals on Daphnia magna using QSAR and chemical read-across

    Regulatory Toxicology and Pharmacology2024journal article

    View DOI
    0 cites

  121. Machine learning-based q-RASAR approach for the in silico identification of novel multi-target inhibitors against Alzheimer's disease

    Chemometrics and Intelligent Laboratory Systems2024journal article

    View DOI
    0 cites

  122. Quantitative Read-across structure-activity relationship (q-RASAR): A new approach methodology to model aquatic toxicity of organic pesticides against different fish species

    Aquatic Toxicology2023journal article

    View DOI
    0 cites

  123. Machine learning - based q-RASAR modeling to predict acute contact toxicity of binary organic pesticide mixtures in honey bees

    Journal of Hazardous Materials2023journal article

    View DOI
    0 cites

  124. “Data fusion” quantitative read-across structure-activity-activity relationships (q-RASAARs) for the prediction of toxicities of binary and ternary antibiotic mixtures toward three bacterial species

    Journal of Hazardous Materials2023journal article

    View DOI
    0 cites

  125. Prediction-Inspired Intelligent Training for the Development of Classification Read-across Structure–Activity Relationship (c-RASAR) Models for Organic Skin Sensitizers: Assessment of Classification Error Rate from Novel Similarity Coefficients

    Chemical Research in Toxicology2023journal article

    View DOI
    0 cites

  126. Machine-learning-based similarity meets traditional QSAR: “q-RASAR” for the enhancement of the external predictivity and detection of prediction confidence outliers in an hERG toxicity dataset

    Chemometrics and Intelligent Laboratory Systems2023journal article

    View DOI
    0 cites

  127. QSAR modeling of chronic rat toxicity of diverse organic chemicals

    Computational Toxicology2023journal article

    View DOI
    0 cites

  128. Prediction of soil ecotoxicity against Folsomia candida using acute and chronic endpoints

    SAR and QSAR in Environmental Research2023journal article

    View DOI
    0 cites

  129. A machine learning q‐RASPR approach for efficient predictions of the specific surface area of perovskites**

    Molecular Informatics2023journal article

    View DOI
    0 cites

  130. Computational modeling of aquatic toxicity of polychlorinated naphthalenes (PCNs) employing 2D-QSAR and chemical read-across

    Aquatic Toxicology2023journal article

    View DOI
    0 cites

  131. Are we ready to combat the ecotoxicity of COVID-19 pharmaceuticals? An in silico aquatic risk assessment

    Aquatic Toxicology2023journal article

    View DOI
    0 cites

  132. Multi-target QSAR modeling for the identification of novel inhibitors against Alzheimer's disease

    Chemometrics and Intelligent Laboratory Systems2023journal article

    View DOI
    0 cites

  133. Efficient predictions of cytotoxicity of TiO2-based multi-component nanoparticles using a machine learning-based q-RASAR approach

    Nanotoxicology2023journal article

    View DOI
    0 cites

  134. Intelligent consensus predictions of bioconcentration factor of pharmaceuticals using 2D and fragment-based descriptors

    Environment International2022journal article

    View DOI
    0 cites

  135. A machine learning q-RASPR approach for efficient predictions of the specific surface area of perovskites

    2022preprint

    View DOI
    0 cites

  136. Exploring quantitative structure–property relationship models for environmental fate assessment of petroleum hydrocarbons

    Environmental Science and Pollution Research2022journal article

    View DOI
    0 cites

  137. q-RASAR Modeling of Cytotoxicity of TiO<sub>2</sub>-based Multi-component Nanomaterials

    2022working paper

    View DOI
    0 cites

  138. Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research

    Structural Chemistry2022journal article

    View DOI
    0 cites

  139. First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability

    Molecular Diversity2022journal article

    View DOI
    0 cites

  140. Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection

    Structural Chemistry2022journal article

    View DOI
    0 cites

  141. First report on soil ecotoxicity prediction against Folsomia candida using intelligent consensus predictions and chemical read-across

    Environmental Science and Pollution Research2022journal article

    View DOI
    0 cites

  142. Recent Advances on Modelling the Toxicity of Environmental Pollutants for Risk Assessment: from Single Pollutants to Mixtures

    Current Pollution Reports2022journal article

    View DOI
    0 cites

  143. Quantitative Predictions from Chemical Read-Across and Their Confidence Measures

    Chemometrics and Intelligent Laboratory Systems2022preprint

    View DOI
    0 cites

  144. Nano-read-across predictions of toxicity of metal oxide engineered nanoparticles (MeOx ENPS) used in nanopesticides to BEAS-2B and RAW 264.7 cells

    Nanotoxicology2022journal article

    View DOI
    0 cites

  145. Identification of potential antivirals against 3CLpro enzyme for the treatment of SARS-CoV-2: A multi-step virtual screening study

    SAR and QSAR in Environmental Research2022journal article

    View DOI
    0 cites

  146. Prediction reliability of QSAR models: an overview of various validation tools

    Archives of Toxicology2022journal article

    View DOI
    0 cites

  147. Quick and Efficient Quantitative Predictions of Androgen Receptor Binding Affinity for Screening Endocrine Disruptor Chemicals Using 2D-QSAR and Chemical Read-Across

    []2022preprint

    View DOI
    0 cites

  148. First report of q-RASAR modeling towards an approach of easy interpretability and efficient transferability

    []2022preprint

    View DOI
    0 cites

  149. Nitroaromatics as hypoxic cell radiosensitizers: A 2D-QSAR approach to explore structural features contributing to radiosensitization effectiveness

    European Journal of Medicinal Chemistry Reports2022journal article

    View DOI
    0 cites

  150. Exploring CIP2A modulators using multiple molecular modeling approaches

    Journal of Biomolecular Structure and Dynamics2022journal article

    View DOI
    0 cites

  151. In silico modeling for quick prediction of inhibitory activity against 3CLpro enzyme in SARS CoV diseases

    Journal of Biomolecular Structure and Dynamics2022journal article

    View DOI
    0 cites

  152. Modeling and mechanistic understanding of cytotoxicity of metal oxide nanoparticles (MeOxNPs) to Escherichia coli: categorization and data gap filling for untested metal oxides

    Nanotoxicology2022journal article

    View DOI
    0 cites

  153. QSAR modelling of organic dyes for their acute toxicity in Daphnia magna using 2D-descriptors

    SAR and QSAR in Environmental Research2022journal article

    View DOI
    0 cites

  154. Ecotoxicological QSTR and QSTTR Modeling for the Prediction of Acute Oral Toxicity of Pesticides against Multiple Avian Species

    Environmental Science & Technology2022journal article

    View DOI
    0 cites

  155. QSAR modelling of inhalation toxicity of diverse volatile organic molecules using no observed adverse effect concentration (NOAEC) as the endpoint

    Chemosphere2022journal article

    View DOI
    0 cites

  156. Ecotoxicological QSAR modeling of the acute toxicity of organic compounds to the freshwater crustacean Thamnocephalus platyurus

    Chemosphere2021journal article

    View DOI
    0 cites

  157. Application of QSAR for the identification of key molecular fragments and reliable predictions of effects of textile dyes on growth rate and biomass values of Raphidocelis subcapitata

    Aquatic Toxicology2021journal article

    View DOI
    0 cites

  158. QSPR modelling for investigation of different properties of aminoglycoside-derived polymers using 2D descriptors

    SAR and QSAR in Environmental Research2021journal article

    View DOI
    0 cites

  159. In Silico Modeling of Small Molecule Carboxamides as Inhibitors of SARS-CoV 3CL Protease: An Approach Towards Combating COVID-19

    Combinatorial Chemistry & High Throughput Screening2021journal article

    View DOI
    0 cites

  160. Recent advances in quantitative structure–activity relationship models of antimalarial drugs

    Expert Opinion on Drug Discovery2021journal article

    View DOI
    0 cites

  161. QSAR and QSAAR modeling of nitroimidazole sulfonamide radiosensitizers: application of small dataset modeling

    Structural Chemistry2021journal article

    View DOI
    0 cites

  162. Therapeutics for COVID-19: from computation to practices—where we are, where we are heading to

    Molecular Diversity2021journal article

    View DOI
    0 cites

  163. QSAR modeling of PET imaging agents for the diagnosis of Parkinson’s disease targeting dopamine receptor

    Theoretical Chemistry Accounts2020journal article

    View DOI
    0 cites

  164. QSAR modeling of algal low level toxicity values of different phenol and aniline derivatives using 2D descriptors

    Aquatic Toxicology2020journal article

    View DOI
    0 cites

  165. Chemometric modeling of PET imaging agents for diagnosis of Parkinson’s disease: a QSAR approach

    Structural Chemistry2020journal article

    View DOI
    0 cites

  166. Exploration of nitroimidazoles as radiosensitizers: application of multilayered feature selection approach in QSAR modeling

    Structural Chemistry2020journal article

    View DOI
    0 cites

  167. Target prioritization of novel substituted 5-aryl-2-oxo-/thioxo-2,3-dihydro-1H-benzo[6,7]chromeno[2,3-d]pyrimidine-4,6,11(5H)-triones as anticancer agents using in-silico approach

    Journal of Biomolecular Structure and Dynamics2020journal article

    View DOI
    0 cites

  168. Exploring 2D-QSAR for prediction of beta-secretase 1 (BACE1) inhibitory activity against Alzheimer’s disease

    SAR and QSAR in Environmental Research2020journal article

    View DOI
    0 cites

  169. Application of multilayered strategy for variable selection in QSAR modeling of PET and SPECT imaging agents as diagnostic agents for Alzheimer’s disease

    Structural Chemistry2019journal article

    View DOI
    0 cites

  170. New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques

    Journal of Chemical Information and Modeling2019journal article

    View DOI
    0 cites

  171. Design of antimalarial transmission blocking agents: Pharmacophore mapping of ligands active against stage-V mature gametocytes of Plasmodium falciparum

    Journal of Biomolecular Structure and Dynamics2019journal article

    View DOI
    0 cites

  172. Ecotoxicological QSAR modelling of organic chemicals against Pseudokirchneriella subcapitata using consensus predictions approach

    SAR and QSAR in Environmental Research2019journal article

    View DOI
    0 cites

  173. Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i‐QSTTR Approaches: Application of 2D and Fragment Based Descriptors

    Molecular Informatics2019journal article

    View DOI
    0 cites

  174. Exploring QSPR modeling for adsorption of hazardous synthetic organic chemicals (SOCs) by SWCNTs

    Chemosphere2019journal article

    View DOI
    0 cites

  175. QSAR modeling of Daphnia magna and fish toxicities of biocides using 2D descriptors

    Chemosphere2019journal article

    View DOI
    0 cites

  176. Chemometric modeling of Daphnia magna toxicity of agrochemicals

    Chemosphere2019journal article

    View DOI
    0 cites

  177. Risk assessment of heterogeneous TiO2-based engineered nanoparticles (NPs): a QSTR approach using simple periodic table based descriptors

    Nanotoxicology2019journal article

    View DOI
    0 cites

  178. Consensus QSPR modelling for the prediction of cellular response and fibrinogen adsorption to the surface of polymeric biomaterials

    SAR and QSAR in Environmental Research2019journal article

    View DOI
    0 cites

  179. Ecotoxicological QSAR modeling of endocrine disruptor chemicals

    Journal of Hazardous Materials2019journal article

    View DOI
    0 cites

  180. Identifying natural compounds as multi-target-directed ligands against Alzheimer’s disease: an in silico approach

    Journal of Biomolecular Structure and Dynamics2019journal article

    View DOI
    0 cites

  181. Toward comprehension of multiple human cells uptake of engineered nano metal oxides: quantitative inter cell line uptake specificity (QICLUS) modeling

    Nanotoxicology2019journal article

    View DOI
    0 cites

  182. Current approaches for choosing feature selection and learning algorithms in quantitative structure–activity relationships (QSAR)

    Expert Opinion on Drug Discovery2018journal article

    View DOI
    0 cites

  183. QSPR modelling for prediction of glass transition temperature of diverse polymers

    SAR and QSAR in Environmental Research2018journal article

    View DOI
    0 cites

  184. QSPR Modeling of the Refractive Index for Diverse Polymers Using 2D Descriptors

    ACS Omega2018journal article

    View DOI
    0 cites

  185. How Precise Are Our Quantitative Structure–Activity Relationship Derived Predictions for New Query Chemicals?

    ACS Omega2018journal article

    View DOI
    0 cites

  186. Is it possible to improve the quality of predictions from an “intelligent” use of multiple QSAR/QSPR/QSTR models?

    Journal of Chemometrics2018journal article

    View DOI
    0 cites

  187. Development of a robust and validated 2D-QSPR model for sweetness potency of diverse functional organic molecules

    Food and Chemical Toxicology2018journal article

    View DOI
    0 cites

  188. EDITOR'S NOTE

    International Journal of Quantitative Structure-Property Relationships2018journal article

    View DOI
    0 cites

  189. Ecotoxicological modelling of cosmetics for aquatic organisms: A QSTR approach

    SAR and QSAR in Environmental Research2017journal article

    View DOI
    0 cites

  190. Exploring the structural requirements in multiple chemical scaffolds for the selective inhibition of Plasmodium falciparum calcium-dependent protein kinase-1 (PfCDPK-1) by 3D-pharmacophore modelling, and docking studies

    SAR and QSAR in Environmental Research2017journal article

    View DOI
    0 cites

  191. Multilayered Variable Selection in QSPR

    International Journal of Quantitative Structure-Property Relationships2017journal article

    View DOI
    0 cites

  192. Can Toxicity for Different Species be Correlated?

    International Journal of Quantitative Structure-Property Relationships2016journal article

    View DOI
    0 cites

  193. The rm2 metrics and regression through origin approach: Reliable and useful validation tools for predictive QSAR models (Commentary on ‘Is regression through origin useful in external validation of QSAR models?’)

    European Journal of Pharmaceutical Sciences2014journal article

    View DOI
    0 cites

  194. Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: A mechanistic QSTR approach

    Ecotoxicology and Environmental Safety2014journal article

    View DOI
    0 cites

  195. Nano-quantitative structure–activity relationship modeling using easily computable and interpretable descriptors for uptake of magnetofluorescent engineered nanoparticles in pancreatic cancer cells

    Toxicology in Vitro2014journal article

    View DOI
    0 cites

  196. Predictive modeling studies for the ecotoxicity of ionic liquids towards the green algae Scenedesmus vacuolatus

    Chemosphere2014journal article

    View DOI
    0 cites

  197. Quantification of contributions of molecular fragments for eye irritation of organic chemicals using QSAR study

    Computers in Biology and Medicine2014journal article

    View DOI
    0 cites

  198. Exploring QSTR modeling and toxicophore mapping for identification of important molecular features contributing to the chemical toxicity in Escherichia coli

    Toxicology in Vitro2014journal article

    View DOI
    0 cites

  199. Pharmacophore mapping-based virtual screening followed by molecular docking studies in search of potential acetylcholinesterase inhibitors as anti-Alzheimer's agents

    Biosystems2014journal article

    View DOI
    0 cites

  200. Classical and 3D-QSAR studies of cytochrome 17 inhibitor imidazole-substituted biphenyls

    Molecular Simulation1970journal article

    View DOI
    0 cites

  201. Docking and 3D QSAR studies of protoporphyrinogen oxidase inhibitor 3H-pyrazolo[3,4-d][1,2,3]triazin-4-one derivatives

    Journal of Molecular Modeling1970journal article

    View DOI
    0 cites

  202. Docking and 3D-QSAR studies of acetohydroxy acid synthase inhibitor sulfonylurea derivatives

    Journal of Molecular Modeling1970journal article

    View DOI
    0 cites

  203. Docking and 3D-QSAR studies of diverse classes of human aromatase (CYP19) inhibitors

    Journal of Molecular Modeling1970journal article

    View DOI
    0 cites

  204. Erratum: On two novel parameters for validation of predictive QSAR models (Molecules (2009) 14 (1660-1701))

    Molecules1970journal article

    View DOI
    0 cites

  205. Exploring QSAR of hydroxyphenylureas as antioxidants using physicochemical and electrotopological state atom parameters

    Molecular Simulation1970journal article

    View DOI
    0 cites

  206. Exploring quantitative structure-activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants

    Molecular Simulation1970journal article

    View DOI
    0 cites

  207. First report on interspecies quantitative correlation of ecotoxicity of pharmaceuticals

    Chemosphere1970journal article

    View DOI
    0 cites

  208. On further application of rm 2 as a metric for validation of QSAR models

    Journal of Chemometrics1970journal article

    View DOI
    0 cites

  209. Pharmacophore mapping of arylamino-substituted benzo[b]thiophenes as free radical scavengers

    Journal of Molecular Modeling1970journal article

    View DOI
    0 cites

  210. Pharmacophore mapping, molecular docking and QSAR studies of structurally diverse compounds as CYP2B6 inhibitors

    Molecular Simulation1970journal article

    View DOI
    0 cites

  211. Predictive toxicology using QSAR: A perspective

    Journal of the Indian Chemical Society1970journal article

    0 cites

  212. QSTR with extended topochemical atom (ETA) indices 14 QSAR modeling of toxicity of aromatic aldehydes to Tetrahymena pyriformis

    Journal of Hazardous Materials1970journal article

    View DOI
    0 cites

  213. Advances in quantitative structureactivity relationship models of antioxidants

    Expert Opinion on Drug Discovery1970journal article

    View DOI
    0 cites

  214. Comparative chemometric modeling of cytochrome 3A4 inhibitory activity of structurally diverse compounds using stepwise MLR, FA-MLR, PLS, GFA, G/PLS and ANN techniques

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  215. Exploring QSAR and QAAR for inhibitors of cytochrome P450 2A6 and 2A5 enzymes using GFA and G/PLS techniques

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  216. On two novel parameters for validation of predictive QSAR models

    Molecules1970journal article

    View DOI
    0 cites

  217. Pharmacological effects of methanolic extract of swietenia mahagoni jacq (meliaceae) seeds

    International Journal of Green Pharmacy1970journal article

    View DOI
    0 cites

  218. Predictive QSAR modeling of CCR5 antagonist piperidine derivatives using chemometric tools

    Journal of Enzyme Inhibition and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  219. QSAR of cytochrome inhibitors

    Expert Opinion on Drug Metabolism and Toxicology1970journal article

    View DOI
    0 cites

  220. QSTR with extended topochemical atom (ETA) indices. 11. Comparative QSAR of acute NSAID cytotoxicity in rat hepatocytes using chemometric tools

    Molecular Simulation1970journal article

    View DOI
    0 cites

  221. QSTR with extended topochemical atom (ETA) indices. 13. Modelling of hERG K+ channel blocking activity of diverse functional drugs using different chemometric tools

    Molecular Simulation1970journal article

    View DOI
    0 cites

  222. Comparative QSAR studies of CYP1A2 inhibitor flavonoids using 2D and 3D descriptors

    Chemical Biology and Drug Design1970journal article

    View DOI
    0 cites

  223. Development of linear and nonlinear predictive QSAR models and their external validation using molecular similarity principle for anti-HIV indolyl aryl sulfones

    Journal of Enzyme Inhibition and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  224. Exploring QSARs for binding affinity of azoles with CYP2B and CYP3A enzymes using GFA and G/PLS techniques

    Chemical Biology and Drug Design1970journal article

    View DOI
    0 cites

  225. Exploring molecular shape analysis of styrylquinoline derivatives as HIV-1 integrase inhibitors

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  226. Exploring predictive QSAR models for hepatocyte toxicity of phenols using QTMS descriptors

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    0 cites

  227. Exploring the impact of size of training sets for the development of predictive QSAR models

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  228. On some aspects of variable selection for partial least squares regression models

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

  229. QSAR modeling for lipid peroxidation inhibition potential of flavonoids using topological and structural parameters

    Central European Journal of Chemistry1970journal article

    View DOI
    0 cites

  230. QSAR study of lipid peroxidation-inhibition potential of some phenolic antioxidants

    Indian Journal of Biochemistry and Biophysics1970journal article

    0 cites

  231. QSAR study of lipid peroxidation-inhibition potential of some phenolic antioxidants

    Indian Journal of Geo-Marine Sciences1970journal article

    0 cites

  232. QSTR with extended topochemical atom indices. 10. Modeling of toxicity of organic chemicals to humans using different chemometric tools

    Chemical Biology and Drug Design1970journal article

    View DOI
    0 cites

  233. Comparative QSAR modeling of COX-2 inhibitor 1,2-diarylimidazoles using E-state and physicochemical parameters

    Indian Journal of Biochemistry and Biophysics1970journal article

    0 cites

  234. Comparative QSAR modeling of COX-2 inhibitor 1,2-diarylimidazoles using E-state and physicochemical parameters

    Indian Journal of Geo-Marine Sciences1970journal article

    0 cites

  235. Comparative classical QSAR modeling of anti-HIV thiocarbamates

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

  236. Evaluation of protective effects of water extract of Spirulina platensis (blue green algae) on cisplatin-induced lipid peroxidation

    Indian Journal of Pharmaceutical Sciences1970journal article

    0 cites

  237. Exploring QSAR of peripheral benzodiazepine receptor binding affinity of N,N-dialkyl-2-phenylindol-3-yl-glyoxylamides using physico-chemical descriptors

    Indian Journal of Biochemistry and Biophysics1970journal article

    0 cites

  238. Exploring QSAR of peripheral benzodiazepine receptor binding affinity of N,N-dialkyl-2-phenylindol-3-yl-glyoxylamides using physico-chemical descriptors

    Indian Journal of Geo-Marine Sciences1970journal article

    0 cites

  239. Exploring effects of different nonsteroidal antiinflammatory drugs on lipid peroxidation. Part II. 4-HNE profile

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  240. In vitro evaluation of antiperoxidative potential of water extract of Spirulina platensis (blue green algae) on cyclophosphamide-induced lipid peroxidation

    Indian Journal of Pharmaceutical Sciences1970journal article

    0 cites

  241. Comparative machine learning and deep learning frameworks for robust carcinogenicity prediction and activity cliff analysis

    Environmental Science: Processes & Impacts1970journal article

    View DOI
    0 cites

  242. In vitro evaluation of protective effects of ascorbic acid and water extract of Spirulina plantesis (blue green algae) on 5-fluorouracil-induced lipid peroxidation

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  243. Inhibition of lipid peroxidation induced by hydroxyprogesterone caproate by some conventional antioxidants in goat liver homogenates

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  244. On some aspects of validation of predictive quantitative structure-activity relationship models

    Expert Opinion on Drug Discovery1970journal article

    View DOI
    0 cites

  245. QSAR modeling of antiradical and antioxidant activities of flavonoids using electrotopological state (E-State) atom parameters

    Central European Journal of Chemistry1970journal article

    View DOI
    0 cites

  246. QSTR with extended topochemical atom (ETA) indices. 9. Comparative QSAR for the toxicity of diverse functional organic compounds to Chlorella vulgaris using chemometric tools

    Chemosphere1970journal article

    View DOI
    0 cites

  247. Cisplatin-induced lipid peroxidation and its inhibition with ascorbic acid

    Indian Journal of Pharmaceutical Sciences1970journal article

    0 cites

  248. Comparative QSAR modeling of CCR5 receptor binding affinity of substituted 1-(3,3-diphenylpropyl)-piperidinyl amides and ureas

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    0 cites

  249. Ecotoxicological modeling and risk assessment using chemometric tools

    Molecular Diversity1970journal article

    View DOI
    0 cites

  250. Exploring QSAR of peripheral benzodiazepine receptor binding affinity of 2-phenylpyrazolo[1,5-a]pyrimidin-3-yl-acetamides using topological and physicochemical descriptors

    Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry1970journal article

    0 cites

  251. Exploring effects of different nonsteroidal antiinflammatory drugs on malondialdehyde profile

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  252. Exploring selectivity requirements for peripheral versus central benzodiazepine receptor binding affinity: QSAR modeling of 2-phenylimidazo[1,2- a]pyridine acetamides using topological and physicochemical descriptors

    Indian Journal of Biochemistry and Biophysics1970journal article

    0 cites

  253. On selection of training and test sets for the development of predictive QSAR models

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

  254. QSPR with TAU indices. Part-5. Liquid heat capacity of diverse functional organic compounds

    Journal of the Indian Chemical Society1970journal article

    0 cites

  255. QSTR with Extended Topochemical Atom (ETA) Indices 8.a QSAR for the inhibition of substituted phenols on germination rate of Cucumis sativus using chemometric tools

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

  256. A q-RASAR approach for oral and inhalational toxicity prediction of perfluorinated and polyfluorinated compounds (PFCs) using rodent toxicity data

    NAM Journal1970journal article

    View DOI
    0 cites

  257. QSTR with extended topochemical atom (ETA) indices. VI. Acute toxicity of benzene derivatives to tadpoles (Rana japonica)

    Journal of Molecular Modeling1970journal article

    View DOI
    0 cites

  258. Activity Cliffs

    1970book

    View DOI
    0 cites

  259. QSTR with extended topochemical atom indices. 7. QSAR of substituted benzenes to Saccharomyces cerevisiae

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

  260. Activity Cliffs and Dataset Modelability: Future Roadmaps

    1970book chapter

    View DOI
    0 cites

  261. The HIV entry inhibitors revisited

    Current Medicinal Chemistry1970journal article

    View DOI
    0 cites

  262. Applications of Quantitative Read-Across Structure–Property Relationship (q-RASPR) Modeling in the Field of Materials Science

    1970book chapter

    View DOI
    0 cites

  263. Topological QSAR modeling of cytotoxicity data of anti-HIV 5-phenyl-1-phenylamino-imidazole derivatives using GFA, G/PLS, FA and PCRA techniques

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  264. Cliffs in Biological Activity Landscape

    1970book chapter

    View DOI
    0 cites

  265. A study on ceftriaxone-induced lipid peroxidation using 4-hydroxy-2-nonenal as model marker

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  266. Exploration of read-across-based predictions for unveiling the risk of FDA-labeled drug-induced cardiotoxicity (DICT) rank: A careful classification of the most extensive reference list of human drugs

    In Silico Research in Biomedicine1970journal article

    View DOI
    0 cites

  267. Classical QSAR modeling of anti-HIV 2,3-diaryl-1,3-thiazolidin-4-ones

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

  268. Outliers and the Applicability Domain of QSAR Models

    1970book chapter

    View DOI
    0 cites

  269. Evaluation of ascorbic acid as suppressor of cyclophosphamide induced lipid peroxidation using common laboratory markers

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  270. QSAR: A Tool of Predictive Cheminformatics

    1970book chapter

    View DOI
    0 cites

  271. Evaluation of ascorbic acid, probucol, and α-tocopherol as suppressors of dexamethasone induced lipid peroxidation

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  272. Read-Across for Data-Gap Filling

    1970book chapter

    View DOI
    0 cites

  273. Exploring selectivity requirements for COX-2 versus COX-1 binding of 2-(5-phenyl-pyrazol-1-yl)-5-methanesulfonylpyridines using topological and physico-chemical parameters

    Indian Journal of Biochemistry and Biophysics1970journal article

    0 cites

  274. The Arithmetic Residuals in K-Groups Analysis (ARKA) for the Detection of Activity Cliffs

    1970book chapter

    View DOI
    0 cites

  275. QSAR by LFER model of cytotoxicity data of anti-HIV 5-phenyl-1-phenylamino- 1H-imidazole derivatives using principal component factor analysis and genetic function approximation

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  276. The multiclass ARKA framework for developing improved q-RASAR models for environmental toxicity endpoints

    Environmental Science: Processes & Impacts1970journal article

    View DOI
    0 cites

  277. QSAR of adenosine A3 receptor antagonist 1,2,4-triazolo[4,3-a] quinoxalin-1-one derivatives using chemometric tools

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    0 cites

  278. q-RASAR for Predictive Modeling

    1970book chapter

    View DOI
    0 cites

  279. QSAR of estrogen receptor modulators: Exploring selectivity requirements for ERα versus ERβ binding of tetrahydroisoquinoline derivatives using E-state and physicochemical parameters

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    0 cites

  280. “intelligent Read Across (iRA)”- A tool for read-across-based toxicity prediction of nanoparticles

    Computational and Structural Biotechnology Journal1970journal article

    View DOI
    0 cites

  281. QSPR with TAU indices: Molar refractivity of diverse functional acyclic compounds

    Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry1970journal article

    0 cites

  282. QSTR with extended topochemical atom indices. Part 5: Modeling of the acute toxicity of phenylsulfonyl carboxylates to Vibrio fischeri using genetic function approximation

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  283. Classical QSAR modeling of HIV-1 reverse transcriptase inhibitor 2-amino-6-arylsulfonylbenzonitriles and congeners

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

  284. Exploring QSAR of melatonin receptor ligand benzofuran derivatives using E-state index

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    0 cites

  285. Exploring QSAR with E-state index: Selectivity requirements for COX-2 versus COX-1 binding of terphenyl methyl sulfones and sulfonamides

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    0 cites

  286. Exploring effects of different antioxidants on dexamethasone-induced lipid peroxidation using common laboratory markers

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  287. QSAR modeling of HIV-1 reverse transcriptase inhibitor 2-amino-6- arylsulfonylbenzonitriles and congeners using molecular connectivity and E-state parameters

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  288. QSAR modeling of globulin binding affinity of corticosteroids using AM1 calculations

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  289. QSAR of adenosine receptor antagonists. Part 3: Exploring physicochemical requirements for selective binding of 1,2,4-triazolo[5,1-i]purine derivatives with human adenosine A3 receptor subtype

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    0 cites

  290. QSPR with TAU indices: Boiling points of sulfides and thiols

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

    0 cites

  291. QSPR with TAU indices: Molar thermochemical properties of diverse functional acyclic compounds

    Journal of the Indian Chemical Society1970journal article

    0 cites

  292. ARKA: a framework of dimensionality reduction for machine-learning classification modeling, risk assessment, and data gap-filling of sparse environmental toxicity data

    Environmental Science: Processes & Impacts1970journal article

    View DOI
    0 cites

  293. QSTR with extended topochemical atom indices. 2. Fish toxicity of substituted benzenes

    Journal of Chemical Information and Computer Sciences1970journal article

    0 cites

  294. QSTR with extended topochemical atom indices. 3. Toxicity of nitrobenzenes to tetrahymena pyriformis

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

  295. QSTR with extended topochemical atom indices. 4. Modeling of the acute toxicity of phenylsulfonyl carboxylates to Vibrio fischeri using principal component factor analysis and principal component regression analysis

    QSAR and Combinatorial Science1970journal article

    View DOI
    0 cites

  296. Topological descriptors in drug design and modeling studies

    Molecular Diversity1970journal article

    View DOI
    0 cites

  297. Chemometric modeling of the lowest observed effect level (LOEL) and no observed effect level (NOEL) for rat toxicity

    Environmental Science: Advances1970journal article

    View DOI
    0 cites

  298. Effect of norgestrel on blood-lipid constituents in relation to its biological activity

    Indian Journal of Pharmaceutical Sciences1970journal article

    0 cites

  299. Innovative strategies for the quantitative modeling of blood–brain barrier (BBB) permeability: harnessing the power of machine learning-based q-RASAR approach

    Molecular Systems Design & Engineering1970journal article

    View DOI
    0 cites

  300. Exploring selectivity requirements for COX-2 versus COX-1 binding of 3,4-diaryloxazolones using E-state index

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    0 cites

  301. Insights into pharmacokinetic properties for exposure chemicals: predictive modelling of human plasma fraction unbound (fu) and hepatocyte intrinsic clearance (Clint) data using machine learning

    Digital Discovery1970journal article

    View DOI
    0 cites

  302. QSAR of adenosine receptor antagonists I: Exploration of receptor interaction sites of 1,2-dihydro-2-phenyl-1,2,4-triazolo[4,3-a]quinoxalin-1-one derivatives using AM1 calculations

    Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry1970journal article

    0 cites

  303. Predicting the performance and stability parameters of energetic materials (EMs) using a machine learning-based q-RASPR approach

    Energy Advances1970journal article

    View DOI
    0 cites

  304. QSAR of adenosine receptor antagonists II: Exploring physicochemical requirements for selective binding of 2-arylpyrazolo[3,4-c]quinoline derivatives with adenosine A1 and A3 receptor subtypes

    QSAR and Combinatorial Science1970journal article

    0 cites

  305. Predictive binary mixture toxicity modeling of fluoroquinolones (FQs) and the projection of toxicity of hypothetical binary FQ mixtures: a combination of 2D-QSAR and machine-learning approaches

    Environmental Science: Processes & Impacts1970journal article

    View DOI
    0 cites

  306. QSAR of peripheral benzodiazepine receptor ligand 2-phenylimidazo[1,2-a] pyridine derivatives with physico-chemical parameters

    Indian Journal of Biochemistry and Biophysics1970journal article

    0 cites

  307. QSPR and q-RASPR predictions of the adsorption capacity of polyethylene, polypropylene and polystyrene microplastics for various organic pollutants in diverse aqueous environments

    Environmental Science: Nano1970journal article

    View DOI
    0 cites

  308. QSAR study on some p-arylthio cinnamides as antagonists of biochemical ICAM-1/LFA-1 interaction and ICAM-1/JY-8 cell adhesion in relation to anti-inflammatory activity

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  309. The first report on the assessment of maximum acceptable daily intake (MADI) of pesticides for humans using intelligent consensus predictions

    Environmental Science: Processes & Impacts1970journal article

    View DOI
    0 cites

  310. QSAR study on the affinity of some arylpiperazines towards the 5-HT 1A/α1-adrenergic receptor using the E-state index

    Bioorganic and Medicinal Chemistry Letters1970journal article

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    0 cites

  311. q-RASAR

    Springer Nature Switzerland1970book

    View DOI
    0 cites

  312. Quantitative structure-activity relationship study on some azidopyridinyl neonicotinoid insecticides for their selective affinity towards the Drosophila nicotinic receptor over mammalian α4β2 receptor using electrotopological state atom index

    Drug Design and Discovery1970journal article

    View DOI
    0 cites

  313. Effect of desogestrel on blood-lipid in relation to its biological activities

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  314. Evaluation of probucol as suppressor of ceftizoxime induced lipid peroxidation

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  315. Mechanism of in vitro release kinetics of flurbiprofen loaded ethylcellulose micropellets

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  316. QSAR of human factor Xa inhibitor N2-aroylanthranilamides using principal component factor analysis

    Drug Design and Discovery1970journal article

    View DOI
    0 cites

  317. Machine learning-based q-RASPR modeling of power conversion efficiency of organic dyes in dye-sensitized solar cells

    Sustainable Energy & Fuels1970journal article

    View DOI
    0 cites

  318. QSAR with electrotopological state atom index. Part-V. Anti-inflammatory activity of 7α-halogenocorticosteroids and their derivatives

    Journal of the Indian Chemical Society1970journal article

    0 cites

  319. QSAR with electrotopological state atom index: Human factor Xa inhibitor N2-aroylanthranilamides

    Drug Design and Discovery1970journal article

    View DOI
    0 cites

  320. QSAR with electrotopological state atom index: Part IV - Receptor binding affinity of progestagens

    Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry1970journal article

    0 cites

  321. Comparative-QSAR studies with molecular negentropy, molecular connectivity, STIMS and TAU indices: Part II - General anaesthetic activity of aliphatic hydrocarbons, halocarbons and ethers

    Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry1970journal article

    0 cites

  322. Evaluation of α-tocopherol, probucol and ascorbic acid as suppressors of digoxin induced lipid peroxidation

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  323. QSAR by Fujita-Ban approach of antileukemic 1-[(3-(dialkylamino)propyl)amino]-4-methyl-5H-pyrido[4,3-b]benzo[e]indoles and -benzo[g]indoles

    Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry1970journal article

    0 cites

  324. QSAR of antimalarial cyclic peroxy ketals II: Exploration of pharmacophoric site using AM1 calculations

    Quantitative Structure-Activity Relationships1970journal article

    View DOI
    0 cites

  325. QSAR of matrix metalloproteinase inhibitor (S)-3-methyl-2-(substituted biphenyl-4-sulfonylamino)butyric acids using principal component factor analysis

    Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry1970journal article

    0 cites

  326. QSAR with electrotopological state atom index. Part-3. Receptor binding affinity of estrogens and non-steroidal estrogen analogs

    Journal of the Indian Chemical Society1970journal article

    0 cites

  327. Evaluating metal oxide nanoparticle (MeOx NP) toxicity with different types of nano descriptors mainly focusing on simple periodic table-based descriptors: a mini-review

    Environmental Science: Nano1970journal article

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    0 cites

  328. QSAR with electrotopological state atom index: Part II - Antimalarial activity of dihydroqinghaosu derivatives

    Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry1970journal article

    0 cites

  329. Machine learning-based q-RASPR predictions of detonation heat for nitrogen-containing compounds

    Materials Advances1970journal article

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    0 cites

  330. Synthesis of some new p-toluene sulfonamido glutaramides

    Indian Journal of Heterocyclic Chemistry1970journal article

    0 cites

  331. Read-Across and RASAR Tools from the DTC Laboratory

    1970book chapter

    View DOI
    0 cites

  332. Theoretical aspects of rational drug design - An overview

    Journal of Scientific and Industrial Research1970journal article

    0 cites

  333. Read-across-based intelligent learning: development of a global q-RASAR model for the efficient quantitative predictions of skin sensitization potential of diverse organic chemicals

    Environmental Science: Processes & Impacts1970journal article

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    0 cites

  334. Ceftriaxone induced lipid peroxidation and its inhibition with various antioxidants: Part II. Evaluation of glutathione and probucol as antioxidants

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  335. Effects of allylestrenol on blood lipids in relation to its biological activity

    Indian Journal of Pharmaceutical Sciences1970journal article

    0 cites

  336. Effects of ceftizoxime, ceftriaxone and acyclovir on goat whole blood phospholipids in relation to their therapeutic activities

    Indian Journal of Pharmaceutical Sciences1970journal article

    0 cites

  337. Effects of oral contraceptive norethindrone on blood-lipid and lipid peroxidation parameters

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  338. Effects of oral contraceptive norethindrone on blood-lipid and lipid peroxidation parameters.

    Acta Poloniae Pharmaceutica - Drug Research1970journal article

    0 cites

  339. Evaluation of glutathione and ascorbic acid as suppressors of drug-induced lipid peroxidation

    Indian Journal of Experimental Biology1970journal article

    0 cites

  340. Hansch analysis of antimalarial cyclic peroxy ketals with physicochemical and electrotopological parameters

    Drug Design and Discovery1970journal article

    0 cites

  341. Hansch analysis of antitumor 4β-(arylamino)-4-desoxypodophyllotoxins and their 4'-demethyl analogs

    Journal of the Indian Chemical Society1970journal article

    0 cites

  342. QSAR of antineoplastics IV: Hansch analysis of N-(7-indolyl)benzenesulfonamides against KB human nasopharynx carcinoma, colon 38 murine adenocarcinoma and P388 murine leukemia cell lines

    Drug Design and Discovery1970journal article

    0 cites

  343. QSAR of antineoplastics V: Exploration of receptor interaction sites of antitumor N-(7-indolyl)benzenesulfonamides targeting G1 phase using electrotopological state atom index

    Drug Design and Discovery1970journal article

    0 cites

  344. QSAR of matrix metalloproteinase inhibitor N-[(substituted phenyl)sulfonyl]-N-4-nitrobenzyl-glycine hydroxamates using LFER model

    Drug Design and Discovery1970journal article

    0 cites

  345. Studies on Protective Effects of Glutathione and α-Tocopherol on Norethindrone Induced Lipid Peroxidation

    Indian Journal of Pharmaceutical Sciences1970journal article

    0 cites

  346. Cenftriaxone-induced Lipid Peroxidation and Its Inhibition with Various Antioxidants

    Indian Journal of Pharmaceutical Sciences1970journal article

    0 cites

  347. Comparative QSAR studies with molecular negentropy, molecular connectivity, STIMS and TAU indices: Part I - Tadpole narcosis of diverse functional acyclic compounds

    Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry1970journal article

    0 cites

  348. Evaluation of Ascorbic Acid as an Inhibitor of Lipid Peroxidation Induced by Cefotaxime sodium and Metoprolol

    Indian Journal of Pharmaceutical Sciences1970journal article

    0 cites

  349. Hansch analysis of anticancer activities of C2-modified paclitaxel analogs against human ovarian carcinoma 1A9, human colon carcinoma HCT116 and human burkitt lymphoma CA46 cell lines

    Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry1970journal article

    0 cites

  350. QSAR with electrotopological state atom index: Antiadrenergic activity of N,N-dimethyl-2-bromo-2-phenylethylamines

    Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry1970journal article

    0 cites

  351. In vitro Studies on Effects of Cefotaxime Sodium and Metoprolol Tartrate on Goat Whole Blood Phospholipids

    Indian Journal of Pharmaceutical Sciences1970journal article

    0 cites

  352. A novel quantitative read-across tool designed purposefully to fill the existing gaps in nanosafety data

    Environmental Science: Nano1970journal article

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    0 cites

  353. Ecotoxicological risk assessment of organic compounds against various aquatic and terrestrial species: application of interspecies i-QSTTR and species sensitivity distribution techniques

    Green Chemistry1970journal article

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    0 cites

  354. Risk assessment and data gap filling of toxicity of metal oxide nanoparticles (MeOx NPs) used in nanomedicines: a mechanistic QSAR approach

    Environmental Science: Nano1970journal article

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    0 cites

  355. Assessment of toxicity of metal oxide and hydroxide nanoparticles using the QSAR modeling approach

    Environmental Science: Nano1970journal article

    View DOI
    0 cites

  356. Ecotoxicological assessment of pharmaceuticals and personal care products using predictive toxicology approaches

    Green Chemistry1970journal article

    View DOI
    0 cites

  357. Predictive quantitative structure–property relationship (QSPR) modeling for adsorption of organic pollutants by carbon nanotubes (CNTs)

    Environmental Science: Nano1970journal article

    View DOI
    0 cites

  358. Chemometric modeling of larvicidal activity of plant derived compounds against zika virus vector Aedes aegypti: application of ETA indices

    RSC Advances1970journal article

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    0 cites

  359. Chemometric modeling of odor threshold property of diverse aroma components of wine

    RSC Advances1970journal article

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    0 cites

  360. PLS regression-based chemometric modeling of odorant properties of diverse chemical constituents of black tea and coffee

    RSC Advances1970journal article

    View DOI
    0 cites

  361. Second generation periodic table-based descriptors to encode toxicity of metal oxide nanoparticles to multiple species: QSTR modeling for exploration of toxicity mechanisms

    Environmental Science: Nano1970journal article

    View DOI
    0 cites

  362. Importance of Applicability Domain of QSAR Models

    1970book chapter

    View DOI
    0 cites

  363. Scoring Functions in Docking Experiments

    Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery1970book chapter

    View DOI
    0 cites

  364. Be aware of error measures. Further studies on validation of predictive QSAR models

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  365. Computation of chromatographic lipophilicity parameter logk0 of ionic liquid cations from "eTA" descriptors: Application in modeling of toxicity of ionic liquids to pathogenic bacteria

    Journal of Molecular Liquids1970journal article

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    0 cites

  366. Extrapolating between toxicity endpoints of metal oxide nanoparticles: Predicting toxicity to Escherichia coli and human keratinocyte cell line (HaCaT) with Nano-QTTR

    Ecotoxicology and Environmental Safety1970journal article

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    0 cites

  367. In silico modeling of antimalarial protein kinase inhibitors

    Letters in Drug Design and Discovery1970journal article

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    0 cites

  368. Understanding the structural requirements of cyclic sulfone hydroxyethylamines as hBACE1 inhibitors against Aβ plaques in Alzheimer's disease: A predictive QSAR approach

    RSC Advances1970journal article

    View DOI
    0 cites

  369. "NanoBRIDGES" software: Open access tools to perform QSAR and nano-QSAR modeling

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    0 cites

  370. Application of GFA-MLR and G/PLS techniques in QSAR/QSPR studies with application in medicinal chemistry and predictive toxicology

    Handbook of Genetic Programming Applications1970book

    View DOI
    0 cites

  371. Cytotoxicity towards CCO cells of imidazolium ionic liquids with functionalized side chains: Preliminary QSTR modeling using regression and classification based approaches

    Ecotoxicology and Environmental Safety1970journal article

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    0 cites

  372. Editorial: Application of chemometrics and cheminformatics in antimalarial drug research

    Combinatorial Chemistry and High Throughput Screening1970journal article

    0 cites

  373. Exploring structural requirements of imaging agents against Aβ plaques in Alzheimer's disease: A QSAR approach

    Combinatorial Chemistry and High Throughput Screening1970journal article

    0 cites

  374. First report on exploring classification and regression based QSAR modelling of Plasmodium falciparum glycogen synthase kinase (PfGSK-3) inhibitors

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    0 cites

  375. Importance of Applicability Domain of QSAR Models

    Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment1970book chapter

    View DOI
    0 cites

  376. In vitro evaluation and in silico screening of synthetic acetylcholinesterase inhibitors bearing functionalized piperidine pharmacophores

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    0 cites

  377. On a simple approach for determining applicability domain of QSAR models

    Chemometrics and Intelligent Laboratory Systems1970journal article

    0 cites

  378. Predictive toxicity modelling of benzodiazepine drugs using multiple in silico approaches: Descriptor-based QSTR, group-based QSTR and 3D-toxicophore mapping

    Molecular Simulation1970journal article

    View DOI
    0 cites

  379. Preface

    Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment1970book

    0 cites

  380. Quantitative structure-activity relationships in drug design, predictive toxicology, and risk assessment

    Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment1970book

    View DOI
    0 cites

  381. The current status of Antimalarial drug research with special reference to application of QSAR models

    Combinatorial Chemistry and High Throughput Screening1970journal article

    0 cites

  382. Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment

    Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment1970book

    0 cites

  383. Understanding the structural requirements in diverse scaffolds for the inhibition of P. falciparum dihydroorotate dehydrogenase (PfDHODH) using 2D-QSAR, 3D-pharmacophore and structure-based energy-optimized pharmacophore models

    Combinatorial Chemistry and High Throughput Screening1970journal article

    0 cites

  384. A review on principles, theory and practices of 2D-QSAR

    Current Drug Metabolism1970journal article

    0 cites

  385. Advances in quantitative structure-activity relationship models of anti-Alzheimer's agents

    Expert Opinion on Drug Discovery1970journal article

    View DOI
    0 cites

  386. Classification SAR modeling of diverse quinolone compounds for antimalarial potency against plasmodium falciparum

    Combinatorial Chemistry and High Throughput Screening1970journal article

    View DOI
    0 cites

  387. Design, synthesis and exploring the quantitative structure-activity relationship of some antioxidant flavonoid analogues

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    0 cites

  388. Exploring structural requirement, pharmacophore modeling, and de novo design of LRRK2 inhibitors using homology modeling approach

    Medicinal Chemistry Research1970journal article

    View DOI
    0 cites

  389. Exploring structural requirements of leads for improving activity and selectivity against CDK5/p25 in Alzheimer's disease: An in silico approach

    RSC Advances1970journal article

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    0 cites

  390. First report on two-fold classification of Plasmodium falciparum carbonic anhydrase inhibitors using QSAR modeling approaches

    Combinatorial Chemistry and High Throughput Screening1970journal article

    0 cites

  391. Modeling bioconcentration factor (BCF) using mechanistically interpretable descriptors computed from open source tool "PaDEL-Descriptor"

    Environmental Science and Pollution Research1970journal article

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    0 cites

  392. Predictive in silico modeling of ionic liquids toward inhibition of the acetyl cholinesterase enzyme of electrophorus electricus: A predictive toxicology approach

    Industrial and Engineering Chemistry Research1970journal article

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    0 cites

  393. QSAR and pharmacophore modeling of diverse aminothiazoles and aminopyridines for antimalarial potency against multidrug-resistant Plasmodium falciparum

    Medicinal Chemistry Research1970journal article

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    0 cites

  394. QSPR modeling of odor threshold of aliphatic alcohols using extended topochemical atom (ETA) indices

    Croatica Chemica Acta1970journal article

    View DOI
    0 cites

  395. Advances in QSPR/QSTR models of ionic liquids for the design of greener solvents of the future

    Molecular Diversity1970journal article

    View DOI
    0 cites

  396. Editorial

    Current Topics in Medicinal Chemistry1970journal article

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    0 cites

  397. Exploration of important sites of antimalarial endochins for optimum structural modification using group-based QSAR (G-QSAR) modeling

    Current Computer-Aided Drug Design1970journal article

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  398. Exploring structural requirements for a class of nucleoside inhibitors (PfdUTPase) as antimalarials: First report on QSAR, pharmacophore mapping and multiple docking studies

    Combinatorial Chemistry and High Throughput Screening1970journal article

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  399. First report on exploring structural requirements of 1,2,3,4- tetrahydroacridin-9(10h)-one analogs as antimalarials using multiple QSAR approaches: Descriptor-based QSAR, CoMFA-CoMSIA 3DQSAR, HQSAR and G-QSAR approaches

    Combinatorial Chemistry and High Throughput Screening1970journal article

    0 cites

  400. First report on exploring structural requirements of alpha and beta thymidine analogs for PfTMPK inhibitory activity using in silico studies

    BioSystems1970journal article

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    0 cites

  401. How far can virtual screening take us in drug discovery?

    Expert Opinion on Drug Discovery1970journal article

    View DOI
    0 cites

  402. Linear discriminant analysis for skin sensitisation potential of diverse organic chemicals

    Molecular Simulation1970journal article

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    0 cites

  403. Prediction of milk/plasma concentration ratios of drugs and environmental pollutants using in silico tools: Classification and regression based QSARs and pharmacophore mapping

    Molecular Informatics1970journal article

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    0 cites

  404. Predictive chemometric modeling and three-dimensional toxicophore mapping of diverse organic chemicals causing bioluminescent repression of the bacterium genus pseudomonas

    Industrial and Engineering Chemistry Research1970journal article

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    0 cites

  405. Predictive chemometric modeling of DPPH free radical-scavenging activity of azole derivatives using 2D- and 3D-quantitative structure-activity relationship tools

    Future Medicinal Chemistry1970journal article

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    0 cites

  406. Predictive modeling of antioxidant coumarin derivatives using multiple approaches: Descriptor-based QSAR, 3D-pharmacophore mapping, and HQSAR

    Scientia Pharmaceutica1970journal article

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    0 cites

  407. Preliminary studies on model development for rodent toxicity and its interspecies correlation with aquatic toxicities of pharmaceuticals

    Bulletin of Environmental Contamination and Toxicology1970journal article

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  408. QSPR with extended topochemical atom (ETA) indices. 4. Modeling aqueous solubility of drug like molecules and agrochemicals following OECD guidelines

    Structural Chemistry1970journal article

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    0 cites

  409. Quantification of contributions of different molecular fragments for antioxidant activity of coumarin derivatives based on QSAR analyses

    Canadian Journal of Chemistry1970journal article

    View DOI
    0 cites

  410. Some case studies on application of "rm 2" metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data

    Journal of Computational Chemistry1970journal article

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    0 cites

  411. Comparative studies on some metrics for external validation of QSPR models

    Journal of Chemical Information and Modeling1970journal article

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    0 cites

  412. Development of classification and regression based QSAR models to predict rodent carcinogenic potency using oral slope factor

    Ecotoxicology and Environmental Safety1970journal article

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    0 cites

  413. Development of classification and regression models for Vibrio fischeri toxicity of ionic liquids: Green solvents for the future

    Toxicology Research1970journal article

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    0 cites

  414. Development of multiple QSAR models for consensus predictions and unified mechanistic interpretations of the free-radical scavenging activities of chromone derivatives

    Journal of Molecular Modeling1970journal article

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    0 cites

  415. In Silico modeling for prediction of drug-induced adverse reactions and environmental hazards using QSAR tools

    Current Drug Safety1970journal article

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    0 cites

  416. Introduction of r m 2 (rank) metric incorporating rank-order predictions as an additional tool for validation of QSAR/QSPR models

    Chemometrics and Intelligent Laboratory Systems1970journal article

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    0 cites

  417. Lead hopping for PfDHODH inhibitors as antimalarials based on pharmacophore mapping, molecular docking and comparative binding energy analysis (COMBINE): A three-layered virtual screening approach

    Molecular Informatics1970journal article

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    0 cites

  418. On the use of the metric r m 2 as an effective tool for validation of QSAR models in computational drug design and predictive toxicology

    Mini-Reviews in Medicinal Chemistry1970journal article

    0 cites

  419. Prediction of hERG potassium channel blocking actions using combination of classification and regression based models: A mixed descriptors approach

    Molecular Informatics1970journal article

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    0 cites

  420. QSAR of phytochemicals for the design of better drugs

    Expert Opinion on Drug Discovery1970journal article

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    0 cites

  421. Risk assessment for ecotoxicity of pharmaceuticals an emerging issue

    Expert Opinion on Drug Safety1970journal article

    View DOI
    0 cites

  422. Chemometric QSAR modeling and in Silico Design of antioxidant No donor

    Scientia Pharmaceutica1970journal article

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    0 cites

  423. Comparative QSARs for antimalarial endochins: Importance of descriptor-thinning and noise reduction prior to feature selection

    Chemometrics and Intelligent Laboratory Systems1970journal article

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    0 cites

  424. Development and validation of a robust QSAR model for prediction of carcinogenicity of drugs

    Indian Journal of Biochemistry and Biophysics1970journal article

    0 cites

  425. Development and validation of a robust QSAR model for prediction of carcinogenicity of drugs

    Indian Journal of Geo-Marine Sciences1970journal article

    0 cites

  426. Exploring QSAR, pharmacophore mapping and docking studies and virtual library generation for cycloguanil derivatives as PfDHFR-TS inhibitors

    Medicinal Chemistry1970journal article

    View DOI
    0 cites

  427. Exploring molecular docking and QSAR studies of plasmepsin-II inhibitor di-tertiary amines as potential antimalarial compounds

    Molecular Simulation1970journal article

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    0 cites

  428. Further exploring rm 2 metrics for validation of QSPR models

    Chemometrics and Intelligent Laboratory Systems1970journal article

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    0 cites

  429. Mosquito larvicidal studies of some chalcone analogues and their derived products: Structure-activity relationship analysis

    Medicinal Chemistry Research1970journal article

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    0 cites

  430. On various metrics used for validation of predictive QSAR models with applications in virtual screening and focused library design

    Combinatorial Chemistry and High Throughput Screening1970journal article

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    0 cites

  431. QSAR of adenosine receptor antagonists: Exploring physicochemical requirements for binding of pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine derivatives with human adenosine A 3 receptor subtype

    Bioorganic and Medicinal Chemistry Letters1970journal article

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    0 cites

  432. Advances in quantitative structureactivity relationship models of antimalarials

    Expert Opinion on Drug Discovery1970journal article

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    0 cites

  433. Chemometric modeling, docking and in silico design of triazolopyrimidine- based dihydroorotate dehydrogenase inhibitors as antimalarials

    European Journal of Medicinal Chemistry1970journal article

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    0 cites

  434. Chemometric modelling of antimalarial activity of aryltriazolylhydroxamates

    Molecular Simulation1970journal article

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