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Supratik Kar

Kean UniversityIN
ORCID0000-0002-9411-2091
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42

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Citations
7,363

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Publications
212

About

Dr. Kar works in the field of Medicinal Chemistry incorporating Chemometrics and cheminformatics models and machine learning techniques in different aspects of Computer Aided Drug Designing (CADD), Risk assessment and toxicity modeling of chemicals and drugs. Dr. Kar is listed in the "Top 2% Scientists in the World for single year category” two times for the years 2020 and 2022 considering all research fields published by scientists from Stanford University in Elsevier in the year 2021 and 2023, respectively. DOI: https://elsevier.digitalcommonsdata.com/datasets/btchxktzyw/6. Dr. Kar has published 100+ peer-reviewed research and review articles in Chemical Reviews, Nature Scientific Report, Green Chemistry, Expert Opinion in Drug Discovery, Expert Opinion on Drug Safety, Nano Energy, Nanoscale, Nature Computational Materials, Journal of Hazardous Materials, Chemosphere, Toxicology In Vitro, ACS Omega, Journal of Chemical Information Modeling, etc. and multiple book chapters in Springer, Willey, Elsevier etc. He has also coauthored two highly cited and popular QSAR related books entitled “Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment” (Elsevier) and “A Primer on QSAR/QSPR Modeling: Fundamental Concepts” (Springer). He also edited two Springer Books. He has published 23 book chapters till date. Dr. Kar worked as post-doctoral research associate at ICN in the Department of Chemistry at Jackson State University, Mississippi, USA for 7 years before joining Kean University in Fall 2022. He is also a former visiting researcher at the University of Gdańsk, Poland with Marie-Curie research fellowship. He serves as an associate editor for the Molecular Diversity (Springer), Frontiers in Pharmacology (Frontiers) and IJQSPR (IGI-Global). He is serving as an Editorial Board member of the Journal of Clinical Medicine (MDPI), Current Drug Metabolism (Bentham), Pharmacogenomics Research and Personalized Medicine (AME) and IJANR (IGI-Global). He is also reviewer board member for Polymers (MDPI) and Informatics and Computational Methods [Frontiers in Natural Products] (Frontiers). Dr. Kar worked as a reviewer and an editor for 70+ reputed peer-reviewed journals. For learn details, please visit his personal website: https://supratikkar.wixsite.com/website

Research areas

  • Quantitative structure–activity relationship
  • Chemistry
  • Computer science
  • Machine learning
  • Biology

Publications (212)

Sorted by most cited.

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

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    764 cites

  2. Green Chemistry in the Synthesis of Pharmaceuticals

    Chemical Reviews1970journal article

    View DOI
    508 cites

  3. Some case studies on application of "r(m)(2)" metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data

    Journal of Computational Chemistry1970journal article

    View DOI
    467 cites

  4. Comparative Studies on Some Metrics for External Validation of QSPR Models

    Journal of Chemical Information and Modeling1970journal article

    View DOI
    453 cites

  5. A Primer on QSAR/QSPR Modeling

    SpringerBriefs in Molecular Science1970book

    View DOI
    322 cites

  6. Open access in silico tools to predict the ADMET profiling of drug candidates

    Expert Opinion on Drug Discovery1970journal article

    View DOI
    238 cites

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

    Archives of Toxicology1970journal article

    View DOI
    202 cites

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

    Green Chemistry1970journal article

    View DOI
    149 cites

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

    ACS Omega1970journal article

    View DOI
    140 cites

  10. Applicability domain: A step toward confident predictions and decidability for QSAR modeling

    Methods in Molecular Biology1970book chapter

    View DOI
    131 cites

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

    Expert Opinion on Drug Discovery1970journal article

    View DOI
    131 cites

  12. Application of artificial intelligence and machine learning in early detection of adverse drug reactions (ADRs) and drug-induced toxicity

    Artificial Intelligence Chemistry2023journal article

    View DOI
    129 cites

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

    Journal of Chemometrics1970journal article

    View DOI
    127 cites

  14. Statistical Methods in QSAR/QSPR

    A Primer on QSAR/QSPR Modeling1970other

    View DOI
    125 cites

  15. Exploration of computational approaches to predict the toxicity of chemical mixtures

    Toxics1970journal article

    View DOI
    123 cites

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

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    121 cites

  17. Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling

    Chemosphere1970journal article

    View DOI
    117 cites

  18. 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

  19. On further application of r(m)(2) as a metric for validation of QSAR models

    Journal of Chemometrics1970journal article

    View DOI
    85 cites

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

    Toxicology in Vitro1970journal article

    View DOI
    84 cites

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

    Chemometrics and Intelligent Laboratory Systems1970journal article

    View DOI
    75 cites

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

    Chemosphere1970journal article

    View DOI
    75 cites

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

    BioSystems1970journal article

    View DOI
    73 cites

  24. In vitro and in silico modeling of perfluoroalkyl substances mixture toxicity in an amphibian fibroblast cell line

    Chemosphere1970journal article

    View DOI
    64 cites

  25. Validation of QSAR Models

    Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment1970other

    View DOI
    64 cites

  26. Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO<sub>2</sub>(101) surface: first principles approach

    Scientific Reports1970journal article

    View DOI
    62 cites

  27. Predictive toxicology using QSAR : A perspective

    2010

    View DOI
    61 cites

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

    Molecular Diversity1970journal article

    View DOI
    60 cites

  29. Revealing the Photophysical Mechanism of N, N′-Diphenyl-aniline Based Sensitizers with the D-D-π-A Framework: Theoretical Insights

    ACS Sustainable Chemistry and Engineering1970journal article

    View DOI
    58 cites

  30. In silico designing of power conversion efficient organic lead dyes for solar cells using todays innovative approaches to assure renewable energy for future

    npj Computational Materials1970journal article

    View DOI
    57 cites

  31. Risk assessment for ecotoxicity of pharmaceuticals - an emerging issue

    Expert Opinion on Drug Safety1970journal article

    View DOI
    57 cites

  32. The r<inf>m</inf><sup>2</sup> 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 Sciences1970journal article

    View DOI
    55 cites

  33. Efficient predictions of cytotoxicity of TiO<sub>2</sub>-based multi-component nanoparticles using a machine learning-based q-RASAR approach

    Nanotoxicology1970journal article

    View DOI
    53 cites

  34. Chemometric modeling of power conversion efficiency of organic dyes in dye sensitized solar cells for the future renewable energy

    Nano Energy1970journal article

    View DOI
    52 cites

  35. Impact of pharmaceuticals on the environment: Risk assessment using QSAR modeling approach

    Methods in Molecular Biology1970book chapter

    View DOI
    52 cites

  36. 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

    View DOI
    49 cites

  37. 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

  38. Quick and efficient quantitative predictions of androgen receptor binding affinity for screening Endocrine Disruptor Chemicals using 2D-QSAR and Chemical Read-Across

    Chemosphere1970journal article

    View DOI
    44 cites

  39. 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 Toxicology1970journal article

    View DOI
    44 cites

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

    2011

    43 cites

  41. Selected Statistical Methods in QSAR

    Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment1970other

    View DOI
    43 cites

  42. Other Related Techniques

    Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment1970other

    View DOI
    41 cites

  43. Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose

    Nanoscale1970journal article

    View DOI
    40 cites

  44. QSAR of phytochemicals for the design of better drugs

    Expert Opinion on Drug Discovery1970journal article

    View DOI
    40 cites

  45. 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
    38 cites

  46. Background of QSAR and Historical Developments

    Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment1970other

    View DOI
    38 cites

  47. In Silico Tools and Software to Predict ADMET of New Drug Candidates

    Methods in Molecular Biology1970book chapter

    View DOI
    37 cites

  48. 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

  49. Protracted molecular dynamics and secondary structure introspection to identify dual-target inhibitors of Nipah virus exerting approved small molecules repurposing

    Scientific Reports1970journal article

    View DOI
    36 cites

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

    Molecular Informatics1970journal article

    View DOI
    34 cites

  51. Evaluating the cytotoxicity of a large pool of metal oxide nanoparticles to Escherichia coli: Mechanistic understanding through In Vitro and In Silico studies

    Chemosphere1970journal article

    View DOI
    33 cites

  52. Synthesis and characterization of pyrrolo[1,2-a]quinoline derivatives for their larvicidal activity against Anopheles arabiensis

    Structural Chemistry1970journal article

    View DOI
    33 cites

  53. QSAR/QSPR Modeling: Introduction

    A Primer on QSAR/QSPR Modeling1970other

    View DOI
    33 cites

  54. Leveraging network pharmacology for drug discovery: Integrative approaches and emerging insights

    Medicine in Drug Discovery2025journal article

    View DOI
    32 cites

  55. Can Toxicity for Different Species be Correlated?

    International Journal of Quantitative Structure-Property Relationships2016journal article

    View DOI
    32 cites

  56. The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models

    Journal of Cheminformatics1970journal article

    View DOI
    32 cites

  57. Computational Chemistry

    Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment1970other

    View DOI
    32 cites

  58. Single or mixture halogenated chemicals? Risk assessment and developmental toxicity prediction on zebrafish embryos based on weighted descriptors approach

    Chemosphere1970journal article

    View DOI
    31 cites

  59. Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors

    Nano Energy1970journal article

    View DOI
    31 cites

  60. On applications of QSARS in food and agricultural sciences: History and critical review of recent developments

    Challenges and Advances in Computational Chemistry and Physics1970book chapter

    View DOI
    30 cites

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

    Nanotoxicology1970journal article

    View DOI
    28 cites

  62. Recent advances of computational modeling for predicting drug metabolism: A perspective

    Current Drug Metabolism1970journal article

    View DOI
    28 cites

  63. Power conversion efficiency of arylamine organic dyes for dye-sensitized solar cells (DSSCs) explicit to cobalt electrolyte: Understanding the structural attributes using a direct QSPR approach

    Computation1970journal article

    View DOI
    27 cites

  64. In silico models for ecotoxicity of pharmaceuticals

    Methods in Molecular Biology1970book chapter

    View DOI
    26 cites

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

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    26 cites

  66. Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (M<sup>pro</sup>) through docking, molecular mechanic &amp; dynamic, and ADMET profiling

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    25 cites

  67. Optoelectronic properties of C<sub>60</sub> and C<sub>70</sub> fullerene derivatives: Designing and evaluating novel candidates for efficient P3HT polymer solar cells

    Materials1970journal article

    View DOI
    25 cites

  68. Application of Artificial Intelligence and Machine Learning Techniques in Classifying Extent of Dementia Across Alzheimer's Image Data

    International Journal of Quantitative Structure-Property Relationships2021journal article

    View DOI
    23 cites

  69. First report on chemometric modeling of tilapia fish aquatic toxicity to organic chemicals: Toxicity data gap filling

    Science of the Total Environment1970journal article

    View DOI
    23 cites

  70. Chemical Information and Descriptors

    Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment1970other

    View DOI
    23 cites

  71. Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads

    Structural Chemistry1970journal article

    View DOI
    22 cites

  72. 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

  73. Computational Modeling of Human Serum Albumin Binding of Per- and Polyfluoroalkyl Substances Employing QSAR, Read-Across, and Docking

    Molecules1970journal article

    View DOI
    20 cites

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

    Aquatic Toxicology1970journal article

    View DOI
    20 cites

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

    Structural Chemistry1970journal article

    View DOI
    20 cites

  76. 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

  77. QSAR modeling of adipose/blood partition coefficients of Alcohols, PCBs, PBDEs, PCDDs and PAHs: A data gap filling approach

    Environment International1970journal article

    View DOI
    19 cites

  78. Synthesis and anthelmintic activity of some novel (E)-2-methyl/propyl-4-(2-(substitutedbenzylidene)hydrazinyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidines

    Medicinal Chemistry Research1970journal article

    View DOI
    17 cites

  79. Importance of applicability domain of QSAR models

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

    View DOI
    17 cites

  80. Recent advances of in-silico modeling of potent antagonists for the adenosine receptors

    Current Pharmaceutical Design1970journal article

    View DOI
    16 cites

  81. 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

  82. 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

    View DOI
    15 cites

  83. Unveiling first report on in silico modeling of aquatic toxicity of organic chemicals to Labeo rohita (Rohu) employing QSAR and q-RASAR

    Chemosphere1970journal article

    View DOI
    15 cites

  84. Ecotoxicity databases for QSAR modeling

    Methods in Pharmacology and Toxicology1970book chapter

    View DOI
    14 cites

  85. Unveiling G-protein coupled receptor kinase-5 inhibitors for chronic degenerative diseases: Multilayered prioritization employing explainable machine learning-driven multi-class QSAR, ligand-based pharmacophore and free energy-inspired molecular simulation

    International Journal of Biological Macromolecules1970journal article

    View DOI
    12 cites

  86. From Animal to Human: Interspecies Analysis Provides a Novel Way of Ascertaining and Fighting COVID-19

    Innovation1970journal article

    View DOI
    12 cites

  87. Introduction to 3D-QSAR

    Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment1970other

    View DOI
    12 cites

  88. Unveiling abrocitinib: A thorough examination of the 2022 USFDA-approved treatment for atopic dermatitis (AD)

    Medicine in Drug Discovery1970journal article

    View DOI
    12 cites

  89. Is intraspecies QSTR model answer to toxicity data gap filling: Ecotoxicity modeling of chemicals to avian species

    Science of the Total Environment1970journal article

    View DOI
    11 cites

  90. Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS

    Structural Chemistry1970journal article

    View DOI
    11 cites

  91. A comprehensive computational analysis of cathinone and its metabolites using quantum mechanical approaches and docking studies

    Structural Chemistry1970journal article

    View DOI
    11 cites

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

    Molecular Simulation1970journal article

    View DOI
    11 cites

  93. Prediction of hERG Potassium Channel Blocking Actions Using Combination of Classification and Regression Based Models: A Mixed Descriptors Approach

    Molecular Informatics1970journal article

    View DOI
    11 cites

  94. Comparative QSAR and q-RASAR modeling for aquatic toxicity of organic chemicals to three trout species: <i>O. Clarkii, S. Namaycush, and S. Fontinalis</i>

    Journal of Hazardous Materials1970journal article

    View DOI
    11 cites

  95. Comprehensive ecotoxicological assessment of pesticides on multiple avian species: Employing quantitative structure-toxicity relationship (QSTR) modeling and read-across

    Process Safety and Environmental Protection1970journal article

    View DOI
    11 cites

  96. How safe are wild-caught salmons exposed to various industrial chemicals? First ever in silico models for salmon toxicity data gaps filling

    Journal of Hazardous Materials1970journal article

    View DOI
    11 cites

  97. 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

    View DOI
    10 cites

  98. Development of Solar Cells

    2021

    View DOI
    9 cites

  99. Exploring Simple, Interpretable, and Predictive QSPR Model of Fullerene C60 Solubility in Organic Solvents

    Journal of Nanotoxicology and Nanomedicine2017journal article

    View DOI
    9 cites

  100. Computational approaches in assessments of mixture toxicity

    Current Opinion in Toxicology1970journal article

    View DOI
    9 cites

  101. Predicting Thermal Conductivity Enhancement of Al2O3/Water and CuO/Water Nanofluids Using Quantitative Structure-Property Relationship Approach

    2018

    View DOI
    8 cites

  102. Exploring Monkeypox: prospects for therapeutics through computational-aided drug discovery

    Molecular Diversity1970journal article

    View DOI
    8 cites

  103. Current status in the design and development of agonists and antagonists of adenosine a<sub>3</sub> receptor as potential therapeutic agents

    Current Pharmaceutical Design1970journal article

    View DOI
    8 cites

  104. Future Avenues

    Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment1970other

    View DOI
    8 cites

  105. Newer QSAR Techniques

    Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment1970other

    View DOI
    8 cites

  106. 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
    8 cites

  107. Decoding cyanide toxicity: Integrating Quantitative Structure-Toxicity Relationships (QSTR) with species sensitivity distributions and q-RASTR modeling

    Ecotoxicology and Environmental Safety1970journal article

    View DOI
    8 cites

  108. &ldquo;Prediction Reliability Indicator&rdquo;: A new tool to judge the quality of predictions from QSAR models for new query compounds

    Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition2018conference paper

    View DOI
    7 cites

  109. Tools and software for computer-aided drug design and discovery

    Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development1970book chapter

    View DOI
    7 cites

  110. In vitro and in silico study of mixtures cytotoxicity of metal oxide nanoparticles to Escherichia coli: a mechanistic approach

    Nanotoxicology1970journal article

    View DOI
    7 cites

  111. QSAR and machine learning modeling of toxicity of nanomaterials: a risk assessment approach

    Health and Environmental Safety of Nanomaterials: Polymer Nanocomposites and Other Materials Containing Nanoparticles1970book chapter

    View DOI
    7 cites

  112. Is clay-polycation adsorbent future of the greener society? In silico modeling approach with comprehensive virtual screening

    Chemosphere1970journal article

    View DOI
    7 cites

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

    Computers in Biology and Medicine1970journal article

    View DOI
    7 cites

  114. pDILI_v1: A Web-Based Machine Learning Tool for Predicting Drug-Induced Liver Injury (DILI) Integrating Chemical Space Analysis and Molecular Fingerprints

    ACS Omega1970journal article

    View DOI
    7 cites

  115. Preliminary Screening of COVID-19 Infection Employing Machine Learning Techniques From Simple Blood Profile

    2021

    View DOI
    6 cites

  116. Computer-assisted identification of potential quinolone derivatives targeting Nipah virus glycoprotein attachment with human cell surface receptor ephrin-B2: Multistep virtual screening

    Computers in Biology and Medicine1970journal article

    View DOI
    6 cites

  117. Ecotoxicological QSARs of mixtures

    Methods in Pharmacology and Toxicology1970book chapter

    View DOI
    6 cites

  118. Applicability Domain for Trustable Predictions

    2024

    View DOI
    5 cites

  119. Structure-based drug design-guided identification of estrogen receptor binders

    Molecular Diversity1970journal article

    View DOI
    5 cites

  120. Conformational analysis, energy profile, and structural-electronic properties evaluation of mephedrone derivatives employing quantum-mechanical models

    Structural Chemistry1970journal article

    View DOI
    5 cites

  121. Classical QSAR

    Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment1970other

    View DOI
    5 cites

  122. SAR and QSAR in Drug Discovery and Chemical Design—Some Examples

    Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment1970other

    View DOI
    5 cites

  123. Artificial intelligence to predict inhibitors of drug-metabolizing enzymes and transporters for safer drug design

    Expert Opinion on Drug Discovery1970journal article

    View DOI
    5 cites

  124. First report on chemometrics-driven multilayered lead prioritization in addressing oxysterol-mediated overexpression of G protein-coupled receptor 183

    Molecular Diversity1970journal article

    View DOI
    5 cites

  125. 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
    4 cites

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

    ChemRxiv1970other

    View DOI
    4 cites

  127. SMILES and Quasi-SMILES in QSAR Modeling for Prediction of Physicochemical and Biochemical Properties

    Challenges and Advances in Computational Chemistry and Physics1970book chapter

    View DOI
    4 cites

  128. Crucial Structural Understanding for Selective HDAC8 Inhibition: Common Pharmacophores, Molecular Docking, Molecular Dynamics, and Zinc Binder Analysis of Selective HDAC8 inhibitors

    Medicinal Chemistry1970journal article

    View DOI
    4 cites

  129. Introducing third-generation periodic table descriptors for nano-qRASTR modeling of zebrafish toxicity of metal oxide nanoparticles

    Beilstein Journal of Nanotechnology1970journal article

    View DOI
    4 cites

  130. QSAR Modeling of Aquatic Toxicity of Cationic Polymers

    2021

    View DOI
    3 cites

  131. Editorial: Exploration of Natural Product Leads for Multitarget-Based Treatment of Cancer—Computational to Experimental Journey

    Frontiers in Pharmacology1970journal article

    View DOI
    3 cites

  132. In silico meets in vitro techniques in ADMET profiling of drug discovery (Part I)

    Current Drug Metabolism1970journal article

    View DOI
    3 cites

  133. Theoretical study of formate, tartrate, tartronate, and glycolate production from 6-carbon trioxylate intermediate in the citric acid cycle

    Journal of Molecular Modeling1970journal article

    View DOI
    3 cites

  134. Importance of Applicability Domain of QSAR Models

    Pharmaceutical Sciences: Breakthroughs in Research and Practice1970journal article

    View DOI
    3 cites

  135. Newer Directions in QSAR/QSPR

    A Primer on QSAR/QSPR Modeling1970other

    View DOI
    3 cites

  136. QSAR/QSPR Methods

    A Primer on QSAR/QSPR Modeling1970other

    View DOI
    3 cites

  137. 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

    View DOI
    3 cites

  138. Databases for Drug Discovery and Development

    Challenges and Advances in Computational Chemistry and Physics1970book chapter

    View DOI
    3 cites

  139. Ligand-based cheminformatics and free energy-inspired molecular simulations for prioritizing and optimizing G-protein coupled receptor kinase-6 (GRK6) inhibitors in multiple myeloma treatment

    Computational Biology and Chemistry1970journal article

    View DOI
    3 cites

  140. Unraveling Ritlecitinib: an in-depth analysis of JAK3 inhibitor for the treatment of alopecia areata

    Expert Opinion on Drug Metabolism & Toxicology1970journal article

    View DOI
    2 cites

  141. In silico meets in vitro techniques in ADMET profiling of drug discovery (Part II)

    Current Drug Metabolism1970journal article

    View DOI
    2 cites

  142. Topological QSAR

    Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment1970other

    View DOI
    2 cites

  143. Towards eco-friendly and biodegradable pesticides: intelligent consensus modelling and read-across for predicting soil half-life

    SAR and QSAR in Environmental Research2025journal article

    View DOI
    1 cites

  144. Ultrasound‐Mediated Nanocarrier‐Based Drug Delivery in Breast Cancer Therapy

    Journal of Ultrasound in Medicine2025journal article

    View DOI
    1 cites

  145. Unveiling chemical space, scaffold diversity, critical structural features of pesticides: A comprehensive QSAR, qRASAR, machine learning studies to predict pesticides toxicity

    Science of The Total Environment2025journal article

    View DOI
    1 cites

  146. Applications of Predictive Modeling for Dye-Sensitized Solar Cells (DSSCs)

    2025

    View DOI
    1 cites

  147. Chemometric Modeling of the Ecotoxicity of Industrial Chemicals to an Avian Species Anas Platyrhynchos

    2020

    View DOI
    1 cites

  148. In Vitro and In Silico Study of Cytotoxicity of Metal Oxide Nanoparticles towards Escherichia coli

    Proceedings of MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition2019other

    View DOI
    1 cites

  149. <strong>Ecotoxicological assessment of pharmaceuticals using computational toxicology approaches: QSTR and interspecies QTTR modelling</strong>

    Proceedings of MOL2NET 2017, International Conference on Multidisciplinary Sciences, 3rd edition2018conference paper

    View DOI
    1 cites

  150. Current Trends in QSAR and Machine Learning Models of Ionic Liquids: Efficient Tools for Designing Environmentally Safe Solvents for the Future

    Handbook of Ionic Liquids: Fundamentals, Applications and Sustainability1970book chapter

    View DOI
    1 cites

  151. q-RASAR Modeling of Cytotoxicity of TiO2-Based Multi-Component Nanomaterials

    Preprints.org1970journal article

    View DOI
    1 cites

  152. Application of QSPR Modeling in Designing and Prediction of Power Conversion-Efficient Solar Cell

    Challenges and Advances in Computational Chemistry and Physics1970book chapter

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  153. Drug Databases for Development of Therapeutics Against Coronaviruses

    Methods in Pharmacology and Toxicology1970book chapter

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  154. Computational Screening of Organic Dye-Sensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Approach

    Challenges and Advances in Computational Chemistry and Physics1970book chapter

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  155. Computational Methods of Interspecies Nanotoxicity Extrapolation: A Step toward the Future

    Computational Nanotoxicology: Challenges and Perspectives1970journal article

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  156. On Error Measures for Validation and Uncertainty Estimation of Predictive QSAR Models

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  157. Lazertinib: a novel EGFR-TKI therapy for non-small cell lung cancer

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  158. Predicting dermal absorption of polycyclic aromatic hydrocarbons using QSAR and read-across: Mechanistic insights for drug and chemical design

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  159. q-RASAR modeling of antibiotics-microplastics mixtures: Towards predictive aquatic toxicology and resistance risk assessment

    2026

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  160. <i>K</i> <sub>OC</sub> -WebPredictor: An Open-Access Tool for Prediction and Insights into Soil Sorption

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  161. KidneyTox_v1.0 enables explainable artificial intelligence prediction of nephrotoxicity in small molecules

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  162. Molecular Dynamics Characterization of the NCA-II BindingSite in Insect GABAA Receptors and Its Application to LigandScreening

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  163. A round-robin exercise for the precise prediction of aqueous solubility of organic chemicals using chemometric, machine learning, and stacking ensemble of deep learning models

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  164. Targeting Nipah virus matrix protein (NiV-M): QSAR and docking‑driven screening coupled with molecular dynamics reveals promising lead

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  165. Potential Nutraceuticals Based on <i>In Silico</i> Studies

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  166. Contributors

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  167. Meet the Editorial Board Member

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  168. List of contributors

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  172. Additional file 5 of The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models

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  175. Additional file 6 of The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models

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  176. Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (M<sup>pro</sup>) through docking, molecular mechanic &amp; dynamic, and ADMET profiling

    2020

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  177. Meet Our Editorial Board Member

    2019

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

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    Proceedings of MOL2NET 2017, International Conference on Multidisciplinary Sciences, 3rd edition2017conference paper

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  180. The rm2 Metrics for Validation of QSAR/QSPR Models

    Chemometrics Applications and Research2016other

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  181. &lt;I&gt;Hara nareshi&lt;/I&gt;, a New Species of Catfish (Pisces: Erethistidae) from the Barak River System of Assam, India

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  182. Magnetic study of a reversible phase transition in CoZrF6, 6H2O, Co1−xZnxSiF6, 6H2 O and Co1−xZnxF2 5HF

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  183. Preface

    Challenges and Advances in Computational Chemistry and Physics1970book

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  184. 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 Research1970journal article

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  185. Aquatic Toxicology Databases

    Chemometrics and Cheminformatics in Aquatic Toxicology1970book chapter

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  186. Preface

    Challenges and Advances in Computational Chemistry and Physics1970book

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  187. Electronic Structure and Optical Properties of Designed Photo-Efficient Indoline-Based Dye-Sensitizers with D-AâÏ€-A Framework

    Journal of Physical Chemistry C1970journal article

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  188. Investigating ligand and structure-based modeling followed by mixture toxicity prediction of per-and polyfluoroalkyl substances: A virtual screening approach

    Abstracts of Papers of the American Chemical Society1970journal article

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  189. Design and insight into the electronic structure of power conversion efficient arylamine organic dyes for dye-sensitized solar cells (DSSCs): In silico approaches

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  190. Integrated in silico approaches to design power conversion efficient solar cells: Renewable energy for future

    Abstracts of Papers of the American Chemical Society1970journal article

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  191. Can Toxicity for Different Species Be Correlated? The Concept and Emerging Applications of Interspecies Quantitative Structure-Toxicity Relationship (i-QSTR) Modeling

    Agri-food Supply Chain Management: Breakthroughs in Research and Practice1970journal article

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  192. In silico approaches to design power conversion efficient organic dyes for dye-sensitized solar cells: Amalgamation of direct QSPR and first principles approach

    Abstracts of Papers of the American Chemical Society1970journal article

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  193. Predictive QSPR model leading to virtual screening of fullerene derivatives to evaluate key structural attributes critical for photoconversion efficiency as polymer solar cell acceptors

    Abstracts of Papers of the American Chemical Society1970journal article

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  194. THE r(m)(2) METRICS FOR VALIDATION OF QSAR/QSPR MODELS

    Chemometrics Applications and Research: Qsar in Medicinal Chemistry1970journal article

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  195. The r<sub>m</sub><sup>2</sup> metrics for validation of QSAR/QSPR models

    Chemometrics Applications and Research: QSAR in Medicinal Chemistry1970book chapter

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  196. How to Judge Predictive Quality of Classification and Regression Based QSAR Models?

    COMPUTER APPLICATIONS FOR DRUG DESIGN AND BIOMOLECULAR SYSTEMS, VOL 21970journal article

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  197. How to Judge Predictive Quality of Classification and Regression Based QSAR Models?

    Frontiers in Computational Chemistry: Volume 2 Computer Applications for Drug Design and Biomolecular Systems1970book chapter

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  198. Preface

    Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment1970other

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  199. 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

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  200. Erratum: Risk assessment for ecotoxicity of pharmaceuticals - An emerging issue (Expert Opinion on Drug Safety (2012) 11:2 (235-74))

    Expert Opinion on Drug Safety1970journal article

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

    Indian Journal of Biochemistry and Biophysics1970journal article

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

    Indian Journal of Geo-Marine Sciences1970journal article

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

    Indian Journal of Biochemistry and Biophysics1970journal article

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  204. Predictive toxicology using QSAR: A perspective

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  205. Predictive toxicology using QSAR: A perspective

    Journal of the Indian Chemical Society1970journal article

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  206. Chemometric Modeling of Emerging Materials for the Removal of Environmental Pollutants

    Challenges and Advances in Computational Chemistry and Physics1970book chapter

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  207. Chemometric modeling, inverse docking, and molecular simulations-driven design for multilayered prioritization of novel leishmanicidal agents based on a 2-aminobenzimidazole scaffold

    Molecular Diversity1970journal article

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  208. Drug Receptor Interactions and Physicochemical Forces

    Springer Handbooks1970book chapter

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  209. Integrative QSAR and q-RASAR models for<i> Danio</i><i> rerio</i> acute toxicity from short-term exposures: Mechanistic insights and data gap filling

    Journal of Hazardous Materials1970journal article

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  210. Recent Trends and Success Stories of Computational Techniques in Drug Discovery

    Springer Handbooks1970book chapter

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  211. Unveiling G protein-coupled inwardly-rectifying potassium channel 4 (GIRK4) inverse agonists: A novel simulation-driven approach leveraging cellular ion flow coupled with chemometrics and protein conformational dynamics

    International Journal of Biological Macromolecules1970journal article

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  212. Current Trends in Computational Modeling for Drug Discovery

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