Kunal Roy

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

QSAR and Combinatorial Science · 1970 · journal article

On a simple approach for determining applicability domain of QSAR models

Chemometrics and Intelligent Laboratory Systems · 1970 · journal article

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

Chemometrics and Intelligent Laboratory Systems · 1970 · journal article

On two novel parameters for validation of predictive QSAR models

Molecules · 1970 · journal article

Further exploring rm 2 metrics for validation of QSPR models

Chemometrics and Intelligent Laboratory Systems · 1970 · journal article

Green Chemistry in the Synthesis of Pharmaceuticals

2021

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 Chemistry · 1970 · journal article

Comparative studies on some metrics for external validation of QSPR models

Journal of Chemical Information and Modeling · 1970 · journal article

A Primer on QSAR/QSPR Modeling

2015

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

Combinatorial Chemistry and High Throughput Screening · 1970 · journal article

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

Chemometrics and Intelligent Laboratory Systems · 1970 · journal article

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

Expert Opinion on Drug Discovery · 1970 · journal article

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

Molecular Simulation · 1970 · journal article

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

QSAR and Combinatorial Science · 1970 · journal article

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

Chemometrics and Intelligent Laboratory Systems · 1970 · journal article

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

Archives of Toxicology · 2022 · journal article

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

Chemometrics and Intelligent Laboratory Systems · 1970 · journal article

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

Green Chemistry · 1970 · journal article

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

Molecular Diversity · 1970 · journal article

How important is to detect systematic error in predictions and understand statistical applicability domain of QSAR models?

2017

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

ACS Omega · 2018 · journal article

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

2018

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

Molecular Diversity · 2022 · journal article

Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling

2018

How far can virtual screening take us in drug discovery?

Expert Opinion on Drug Discovery · 1970 · journal article

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

Journal of Chemometrics · 2018 · journal article

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 Chemistry · 1970 · journal article

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

Environmental Science: Nano · 1970 · journal article

Statistical Methods in QSAR/QSPR

2015

Ecotoxicological QSARs

2020

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

Ecotoxicology and Environmental Safety · 2014 · journal article

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

2017

A primer on QSAR/QSPR modeling: fundamental concepts

2015

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

Expert Opinion on Drug Discovery · 2018 · journal article

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

Chemosphere · 2019 · journal article

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

Journal of Hazardous Materials · 1970 · journal article

QSTR with Extended Topochemical Atom Indices. 2. Fish Toxicity of Substituted Benzenes

2004

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

Chemosphere · 2014 · journal article

The “double cross-validation” software tool for MLR QSAR model development

2016

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

Chemical Biology and Drug Design · 1970 · journal article

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

Journal of Chemometrics · 1970 · journal article

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

Toxicology in Vitro · 2014 · journal article

Ecotoxicological QSAR modeling of endocrine disruptor chemicals

Journal of Hazardous Materials · 2019 · journal article

Electrotopological State Atom (E-State) Index in Drug Design, QSAR, Property Prediction and Toxicity Assessment

2012

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

Current Computer-Aided Drug Design · 1970 · journal article

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

Journal of Biomolecular Structure and Dynamics · 2019 · journal article

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

Bioorganic and Medicinal Chemistry · 1970 · journal article

A Review on Principles, Theory and Practices of 2D-QSAR

2014

First report on interspecies quantitative correlation of ecotoxicity of pharmaceuticals

Chemosphere · 1970 · journal article

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 Systems · 1970 · journal article

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

Biosystems · 2014 · journal article

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

Journal of Physical Organic Chemistry · 1970 · journal article

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

Journal of Hazardous Materials · 2021 · journal article

Advances in QSAR Modeling

2017

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 Toxicology · 2023 · journal article

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

Chemosphere · 2014 · journal article

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 Research · 1970 · journal article

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 Modeling · 2019 · journal article

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

Bioorganic and Medicinal Chemistry · 1970 · journal article

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 Toxicology · 2023 · journal article

Validation of QSAR Models

2015

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

2019

On the Use of the Metric rm 2 as an Effective Tool for Validation of QSAR Models in Computational Drug Design and Predictive Toxicology

2012

A Preliminary Study on the Effect of Ultrasound Therapy on the Healing of Surgically Severed Achilles Tendons in Five Dogs

2002

Predictive toxicology using QSAR : A perspective

2010

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

Molecular Diversity · 2021 · journal article

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 & Impacts · 1970 · journal article

Topological descriptors in drug design and modeling studies

Molecular Diversity · 1970 · journal article

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

ACS Omega · 2018 · journal article

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 Materials · 1970 · journal article

Risk assessment for ecotoxicity of pharmaceuticals an emerging issue

Expert Opinion on Drug Safety · 1970 · journal article

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

European Journal of Medicinal Chemistry · 1970 · journal article

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

2020

Chemometric modeling of aquatic toxicity of contaminants of emerging concern (CECs) in Dugesia japonica and its interspecies correlation with daphnia and fish: QSTR and QSTTR approaches

2018

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 Sciences · 2014 · journal article

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

Chemical Biology and Drug Design · 1970 · journal article

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

Bioorganic and Medicinal Chemistry Letters · 1970 · journal article

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

Bioorganic and Medicinal Chemistry · 1970 · journal article

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

Bioorganic and Medicinal Chemistry · 1970 · journal article

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

Current Pharmaceutical Design · 1970 · journal article

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

Nanotoxicology · 2023 · journal article

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

2020

Advancement of puberty and enhancement of seminal characteristics by supplementation of trace minerals to bucks

2018

Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach

2018

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

QSAR and Combinatorial Science · 1970 · journal article

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

Toxicology Research · 1970 · journal article

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

Medicinal Chemistry Research · 1970 · journal article

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 Systems · 2023 · journal article

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 Safety · 1970 · journal article

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

Environmental Science & Technology · 2022 · journal article

Exploring QSAR models for assessment of acute fish toxicity of environmental transformation products of pesticides (ETPPs)

2020

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 Chemistry · 1970 · journal article

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

Environmental Science and Pollution Research · 1970 · journal article

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

Food and Chemical Toxicology · 2018 · journal article

Multiple molecular targets of indole-3-carbinol, a chemopreventive anti-estrogen in breast cancer.

2002

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

Chemosphere · 1970 · journal article

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

Journal of Hazardous Materials · 2023 · journal article

Chemometric modeling of Daphnia magna toxicity of agrochemicals

Chemosphere · 2019 · journal article

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 Toxicology · 2024 · journal article

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

Journal of Hazardous Materials · 2020 · journal article

Exploring QSAR modeling of toxicity of chemicals on earthworm

2019

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

Bioorganic and Medicinal Chemistry Letters · 1970 · journal article

Selected Statistical Methods in QSAR

2015

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

2011

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

European Journal of Medicinal Chemistry · 1970 · journal article

Molecular docking and QSAR studies of aromatase inhibitor androstenedione derivatives

Journal of Pharmacy and Pharmacology · 1970 · journal article

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 Letters · 1970 · journal article

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

Environmental Science: Nano · 1970 · journal article

Other Related Techniques

2015

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

2008

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

Ecotoxicology and Environmental Safety · 1970 · journal article

QSAR of phytochemicals for the design of better drugs

Expert Opinion on Drug Discovery · 1970 · journal article

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

Chemical Engineering Science · 1970 · journal article

Background of QSAR and Historical Developments

2015

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: Nano · 1970 · journal article

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 Safety · 1970 · journal article

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

2022

Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests

2016

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

SAR and QSAR in Environmental Research · 1970 · journal article

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

SAR and QSAR in Environmental Research · 1970 · journal article

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 Science · 1970 · journal article

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

RSC Advances · 1970 · journal article

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

Chemosphere · 1970 · journal article

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

Journal of Chemical Information and Modeling · 1970 · journal article

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

Journal of Chemical Information and Modeling · 2024 · journal article

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

Aquatic Toxicology · 2020 · journal article

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

Bioorganic and Medicinal Chemistry Letters · 1970 · journal article

The HIV entry inhibitors revisited

Current Medicinal Chemistry · 1970 · journal article

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 Chemistry · 1970 · journal article

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

Molecular Informatics · 2019 · journal article

QSPR modelling for prediction of glass transition temperature of diverse polymers

SAR and QSAR in Environmental Research · 2018 · journal article

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

Journal of Molecular Modeling · 1970 · journal article

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 Chemistry · 1970 · journal article

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

QSAR and Combinatorial Science · 1970 · journal article

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

Chemical Biology and Drug Design · 1970 · journal article

Predictive QSAR modeling of HIV reverse transcriptase inhibitor TIBO derivatives

European Journal of Medicinal Chemistry · 1970 · journal article

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

Journal of Molecular Modeling · 1970 · journal article

QSAR modeling of chronic rat toxicity of diverse organic chemicals

Computational Toxicology · 2023 · journal article

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

2022

Chemometric modeling of plant protection products (PPPs) for the prediction of acute contact toxicity against honey bees (A. mellifera): A 2D-QSAR approach

2021

QSAR/QSPR Modeling: Introduction

2015

Estimation of Source Parameters, Quality Factor (QS), and Site Characteristics Using Accelerograms: Uttarakhand Himalaya Region

2013

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

QSAR and Combinatorial Science · 1970 · journal article

Exploration of synthetic antioxidant flavonoid analogs as acetylcholinesterase inhibitors: an approach towards finding their quantitative structure–activity relationship

2019

Computational Modeling of Drugs Against Alzheimer’s Disease

2017

Computational Chemistry

2015

QSAR of cytochrome inhibitors

Expert Opinion on Drug Metabolism and Toxicology · 1970 · journal article

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 Chemistry · 1970 · journal article

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

Environmental Science: Nano · 1970 · journal article

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

RSC Advances · 1970 · journal article

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 Chemistry · 2023 · journal article

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

Molecular Informatics · 2023 · journal article

On Applications of QSARs in Food and Agricultural Sciences: History and Critical Review of Recent Developments

2017

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 Research · 1970 · journal article

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

Bioorganic and Medicinal Chemistry Letters · 1970 · journal article

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

Sustainable Energy & Fuels · 1970 · journal article

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

Chemical Engineering Science · 1970 · journal article

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

Journal of Chemical Information and Computer Sciences · 1970 · journal article

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

Chemosphere · 1970 · journal article

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

Molecular Diversity · 2025 · journal article

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

Expert Opinion on Drug Discovery · 2021 · journal article

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

Journal of Hazardous Materials · 2020 · journal article

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

Nanotoxicology · 2019 · journal article

Evaluation of protective effects of water extract of <i>Spirulina platensis</i> (blue green algae) on cisplatin-induced lipid peroxidation

2007

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

European Journal of Medicinal Chemistry · 1970 · journal article

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

Journal of Molecular Modeling · 1970 · journal article

“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 Materials · 2023 · journal article

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

Environment International · 2022 · journal article

QSAR of Adenosine Receptor Antagonists II:

2003

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

Journal of Molecular Modeling · 1970 · journal article

Advances in quantitative structureactivity relationship models of antioxidants

Expert Opinion on Drug Discovery · 1970 · journal article

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

Environmental Science and Pollution Research · 1970 · journal article

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

Chemosphere · 2022 · journal article

In Silico Models for Ecotoxicity of Pharmaceuticals

2016

Plasma progesterone, oestradiol‐17β and total oestrogen profiles in relation to oestrous behaviour during induced ovulation in Murrah buffalo heifers

2008

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

Journal of Molecular Modeling · 1970 · journal article

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

QSAR and Combinatorial Science · 1970 · journal article

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

Ecotoxicology and Environmental Safety · 1970 · journal article

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

Aquatic Toxicology · 2023 · journal article

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

Chemosphere · 2021 · journal article

On some aspects of validation of predictive QSAR models

2008

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

Journal of Hazardous Materials · 1970 · journal article

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

Chemosphere · 1970 · journal article

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 & Impacts · 1970 · journal article

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

Green Chemistry · 1970 · journal article

How to correctly develop q-RASAR models for predictive cheminformatics

Expert Opinion on Drug Discovery · 2024 · journal article

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

Regulatory Toxicology and Pharmacology · 2024 · journal article

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

Current Pollution Reports · 2022 · journal article

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

Chemosphere · 2022 · journal article

A Multi-layered Variable Selection Strategy for QSAR Modeling of Butyrylcholinesterase Inhibitors

2020

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

Nanotoxicology · 2019 · journal article

CADD Modeling of Multi-Target Drugs Against Alzheimer's Disease

2017

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 Letters · 1970 · journal article

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

Expert Opinion on Drug Discovery · 1970 · journal article

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

Journal of Molecular Modeling · 1970 · journal article

Chemometric modeling of free radical scavenging activity of flavone derivatives

European Journal of Medicinal Chemistry · 1970 · journal article

Multi-Target Drug Design Using Chem-Bioinformatic Approaches

2018

Chemical Information and Descriptors

2015

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

Central European Journal of Chemistry · 1970 · journal article

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

Structural Chemistry · 1970 · journal article

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

Journal of Molecular Liquids · 2017 · journal article

Multilayered Variable Selection in QSPR

International Journal of Quantitative Structure-Property Relationships · 2017 · journal article

On Extended Topochemical Atom (ETA) Indices for QSPR Studies

Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications · 2011 · book chapter

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

Central European Journal of Chemistry · 1970 · journal article

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 Science · 1970 · journal article

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

QSAR and Combinatorial Science · 1970 · journal article

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

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

Chemosphere · 2019 · journal article

Changes in endocrine profiles during ovsynch and ovsynch plus norprolac treatment in Murrah buffalo heifers at hot summer season

2008

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

Chemical Biology and Drug Design · 1970 · journal article

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

RSC Advances · 1970 · journal article

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

Toxicology in Vitro · 1970 · journal article

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 Research · 1970 · journal article

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

Aquatic Toxicology · 2023 · journal article

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

Structural Chemistry · 2022 · journal article

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

Environmental Science and Pollution Research · 2022 · journal article

QSPR modeling of absorption maxima of dyes used in dye sensitized solar cells (DSSCs)

2021

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 Toxicology · 2021 · journal article

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

Journal of Molecular Modeling · 1970 · journal article

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

Molecular Simulation · 1970 · journal article

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

RSC Advances · 1970 · journal article

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

Molecular Simulation · 1970 · journal article

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

QSAR and Combinatorial Science · 1970 · journal article

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

1970 · book chapter

Classical QSAR modeling of CCR5 receptor binding affinity of substituted benzylpyrazoles

QSAR and Combinatorial Science · 1970 · journal article

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

2020

Gross and histomorphological effects of therapeutic ultrasound (1 Watt/Cm2) in exprerimental acute traumatic arthritis in donkeys

1997

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 Discovery · 1970 · journal article

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 Informatics · 2024 · journal article

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

Structural Chemistry · 2021 · journal article

Predictive QSAR modeling of CCR5 antagonist piperidine derivatives using chemometric tools

Journal of Enzyme Inhibition and Medicinal Chemistry · 1970 · journal article

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 Letters · 1970 · journal article

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

Bioorganic and Medicinal Chemistry Letters · 1970 · journal article

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

Materials Advances · 1970 · journal article

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 Liquids · 1970 · journal article

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

Bulletin of Environmental Contamination and Toxicology · 1970 · journal article

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

Chemical Biology and Drug Design · 1970 · journal article

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

Aquatic Toxicology · 2023 · journal article

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 Safety · 2021 · journal article

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

2020

QSPR with TAU Indices: Water Solubility of Diverse Functional Acyclic Compounds #

2003

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

QSAR and Combinatorial Science · 1970 · journal article

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 & Impacts · 1970 · journal article

Importance of Applicability Domain of QSAR Models

Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment · 1970 · book chapter

Embracing the changes and challenges with modern early drug discovery

2025

Computational Modeling of Mixture Toxicity

2022

Quantitative Structure-Activity Relationship Study on Some Azidopyridinyl Neonicotinoid Insecticides for Their Selective Affinity Towards the Drosophila Nicotinic Receptor Over Mammalian a4ß2 Receptor Using Electrotopological State Atom Index

2003

QSAR With Electrotopological State Atom Index: Human Factor Xa Inhibitor N 2 -Aroylanthranilamides

2002

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

2001

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 Research · 1970 · journal article

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

Molecular Simulation · 1970 · journal article

QSAR modeling of globulin binding affinity of corticosteroids using AM1 calculations

Bioorganic and Medicinal Chemistry · 1970 · journal article

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

RSC Advances · 1970 · journal article

QSPR with TAU indices: Boiling points of sulfides and thiols

2004

QSPR with TAU indices : molar thermochemical properties of diverse functional acyclic compounds

2004

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

Chemical Engineering Science · 1970 · journal article

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

Molecular Informatics · 1970 · journal article

The development of classification-based machine-learning models for the toxicity assessment of chemicals associated with plastic packaging

2024

Machine learning-based q-RASAR predictions of the bioconcentration factor of organic molecules estimated following the organisation for economic co-operation and development guideline 305

2024

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

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

Chemometrics and Intelligent Laboratory Systems · 2023 · journal article

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

Nanotoxicology · 2022 · journal article

A Brief Introduction to Quantitative Structure-Activity Relationships as Useful Tools in Predictive Ecotoxicology

2020

Molecular dynamics simulation study reveals polar nature of pathogenic mutations responsible for stabilizing active conformation of kinase domain in leucine-rich repeat kinase II

2017

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

2005

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 Modeling · 1970 · journal article

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

Environmental Science: Processes & Impacts · 1970 · journal article

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 Letters · 1970 · journal article

q-RASAR

Springer Nature Switzerland · 1970 · book

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

Environmental Science: Nano · 1970 · journal article

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

Canadian Journal of Chemistry · 1970 · journal article

Advances in quantitative structureactivity relationship models of antimalarials

Expert Opinion on Drug Discovery · 1970 · journal article

Chemometric modelling of antimalarial activity of aryltriazolylhydroxamates

Molecular Simulation · 1970 · journal article

First report on pesticide sub-chronic and chronic toxicities against dogs using QSAR and chemical read-across

2024

QSPR/QSAR-based Perturbation Theory approach and mechanistic electrochemical assays on carbon nanotubes with optimal properties against mitochondrial Fenton reaction experimentally induced by Fe2+-overload

2017

Key Frame Extraction and Foreground Modelling Using K-Means Clustering

2015

Perianesthetic management of the first robotic partial cystectomy in bladder pheochromocytoma. A case report.

2010

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

2006

Cisplatin-induced lipid peroxidation and its inhibition with Ascorbic acid

2006

Histomorphochemical effects of shortwave diathermy on healing of experimental muscular injury in dogs.

1990

QSAR of antilipid peroxidative activity of substituted benzodioxoles using chemometric tools

Journal of Computational Chemistry · 1970 · journal article

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 Letters · 1970 · journal article

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: Nano · 1970 · journal article

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

Aquatic Toxicology · 2024 · journal article

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

Nanotoxicology · 2022 · journal article

InceptGI: a ConvNet-Based Classification Model for Identifying Goat Breeds in India

2020

Introduction to 3D-QSAR

2015

Development and validation of a simple, sensitive enzyme immunoassay (EIA) for quantification of prolactin in buffalo plasma

2006

QSAR Modeling of Anti-HIV Activities of Alkenyldiarylmethanes Using Topological and Physicochemical Descriptors

2003

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

Scientific Reports · 2024 · journal article

Exploring structural requirements for the inhibition of Plasmodium falciparum calcium-dependent protein kinase-4 (PfCDPK-4) using multiple in silico approaches

2016

The Current Status of Antimalarial Drug Research with Special Reference to Application of QSAR Models

2015

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

Journal of Molecular Liquids · 2014 · journal article

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 Science · 1970 · journal article

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

Bioorganic and Medicinal Chemistry Letters · 1970 · journal article

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

Quantitative Structure-Activity Relationships · 1970 · journal article

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

Croatica Chemica Acta · 1970 · journal article

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

BioSystems · 1970 · journal article

Linear discriminant analysis for skin sensitisation potential of diverse organic chemicals

Molecular Simulation · 1970 · journal article

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

Molecular Informatics · 1970 · journal article

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

European Journal of Medicinal Chemistry Reports · 2022 · journal article

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

SAR and QSAR in Environmental Research · 2021 · journal article

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

Theoretical Chemistry Accounts · 2020 · journal article

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

2020

Environmental Toxicity (Q)SARs for Polymers as an Emerging Class of Materials in Regulatory Frameworks, with a Focus on Challenges and Possibilities Regarding Cationic Polymers

2020

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

Ecotoxicology and Environmental Safety · 2014 · journal article

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

2008

Exploring effects of different nonsteroidal antiinflammatory drugs on malondialdehyde profile.

2007

Comparative QSAR studies wit h molecular negentropy, molecular connectivity, STIMS and TAU indice s: Part II--General anaesthetic activity of aliphatic hydrocar bons, halocar bons and ethers t

2001

Homologous plasma-stored tendon grafting in equids — gross and histomorphological observations

1998

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

Molecules · 1970 · journal article

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

Journal of Molecular Modeling · 1970 · journal article

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

Molecular Simulation · 1970 · journal article

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

Energy Advances · 1970 · journal article

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: Nano · 1970 · journal article

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 Informatics · 1970 · journal article

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

Medicinal Chemistry · 1970 · journal article

Image-Based Potato Phoma Blight Severity Analysis Through Deep Learning

2022

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

Environmental Science and Pollution Research · 2021 · journal article

Drones for Intelligent Agricultural Management

2021

In Silico Modeling of Drugs Against Coronaviruses

2021

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

Structural Chemistry · 2020 · journal article

Ecotoxicological QSARs of Personal Care Products and Biocides

2020

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

Structural Chemistry · 2019 · journal article

Cytotoxic and Antioxidant Activity of a Set of Hetero Bicylic Methylthiadiazole Hydrazones: A Structure-Activity Study.

2015

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

2006

QSAR of Human Factor Xa Inhibitor N 2 -Aroylanthranilamides Using Principal Component Factor Analysis

2002

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

2000

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

2000

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

Flavour and Fragrance Journal · 1970 · journal article

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

Journal of Molecular Modeling · 1970 · journal article

Comparative classical QSAR modeling of anti-HIV thiocarbamates

QSAR and Combinatorial Science · 1970 · journal article

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

Beilstein Journal of Nanotechnology · 2024 · journal article

Development of hybrid models by the integration of the read-across hypothesis with the QSAR framework for the assessment of developmental and reproductive toxicity (DART) tested according to OECD TG 414

2024

Recent Progress in the Treatment Strategies for Alzheimer’s Disease

2023

Chemometric modeling of acute toxicity of diverse aromatic compounds against Rana japonica

2022

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

Molecular Informatics · 2022 · journal article

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

Combinatorial Chemistry & High Throughput Screening · 2021 · journal article

Future Avenues

2015

Newer QSAR Techniques

2015

Pharmacological effects of methanolic extract of Swietenia mahagoni Jacq (meliaceae) seeds

2009

Exploring the Protective Effect of Ascorbic Acid and Aqueous Extract of Spirulina platensis on Methotrexate-Induced Lipid Peroxidation

2007

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

Molecular Simulation · 1970 · journal article

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 Chemistry · 1970 · journal article

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 & Engineering · 1970 · journal article

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

Environmental Science: Processes & Impacts · 1970 · journal article

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

SAR and QSAR in Environmental Research · 1970 · journal article

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

Molecular Simulation · 1970 · journal article

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

Medicinal Chemistry Research · 1970 · journal article

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

Scientific Reports · 2025 · journal article

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

Beilstein Journal of Nanotechnology · 2024 · journal article

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

Beilstein Journal of Nanotechnology · 2023 · journal article

Computational modeling of PET imaging agents for vesicular acetylcholine transporter (VAChT) protein binding affinity: application of 2D-QSAR modeling and molecular docking techniques

2023

In silico modelling of acute toxicity of 1, 2, 4-triazole antifungal agents towards zebrafish (Danio rerio) embryos: Application of the Small Dataset Modeller tool

2021

“Prediction Reliability Indicator”: A new tool to judge the quality of predictions from QSAR models for new query compounds

2018

Exploring Structural Requirements of Imaging Agents Against Aβ Plaques in Alzheimer’s Disease: A QSAR Approach

2015

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

2015

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

Computers in Biology and Medicine · 2014 · journal article

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

Toxicology in Vitro · 2014 · journal article

Recent Advances in the Open Access Cheminformatics Toolkits, Software Tools, Workflow Environments, and Databases

2014

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

2013

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

2006

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

2006

Comparative QSAR studies with molecular negentropy, molecular connectivity, STIMS and TAU indices: Part I - Tadpole Narcosis of di verse functional acyclic compounds

1999

Gross and histomorphological observations following homologous deep frozen tendon grafting in equines

1996

Biochemical Alterations in the Blood, Milk and Tissues of Sheep Mammary Gland After Experimental Mycoplasmal Mastitis

1989

QSPR of antioxidant phenolic compounds using quantum chemical descriptors

Molecular Simulation · 1970 · journal article

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

Chemical Biology and Drug Design · 1970 · journal article

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

Medicinal Chemistry Research · 1970 · journal article

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 Screening · 1970 · journal article

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

Chemosphere · 2025 · journal article

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

Aquatic Toxicology · 2024 · journal article

QSTR and interspecies-QSTR modelling for aquatic toxicity data gap filling of cationic polymers

2021

Ecotoxicological QSARs of Mixtures

2020

<i>In vitro </i> evaluation of antiperoxidative potential of water extract of <i> Spirulina platensis</i> (blue green algae) on cyclophosphamide-induced lipid peroxidation

2007

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

2004

Vitamin E and selenium improve the blood biochemical composition of anoestrus buffalo heifers

2003

Levels of antioxidant vitamins in anoestrus buffalo heifers supplemented with vitamin E and selenium

2002

Gross and Histopathological Observations on the Effects of Therapeutic Ultrasound in Experimental Acute Chemical Arthritis in Calves

1992

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

Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment · 1970 · book chapter

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

Chemosphere · 1970 · journal article

Modeling adsorption of organic compounds on activated carbon using ETA indices

Chemical Engineering Science · 1970 · journal article

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

Environmental Science: Advances · 1970 · journal article

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 Discovery · 1970 · journal article

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

Future Medicinal Chemistry · 1970 · journal article

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 Environment · 2025 · journal article

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 Sciences · 2024 · journal article

Predictive cheminformatics modeling of reorganization energy (RE) for p-type organic semiconductors: Integration of quantitative read-across structure-property relationship (q-RASPR) and stacking regression analysis

2024

First report on regression-based QSAR addressing pesticide dissipation half-life in plants: A step towards sustainable public health

2024

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

2024 · preprint

Protein-protein interaction network analysis for the identification of novel multi-target inhibitors and target miRNAs against Alzheimer’s disease

2024

Recent advancements in QSAR and machine learning approaches for risk assessment of organic chemicals

2023

Exploring CIP2A modulators using multiple molecular modeling approaches

Journal of Biomolecular Structure and Dynamics · 2022 · journal article

CNN-Based Individual Ghungroo Breed Identification Using Face-Based Image

2020

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

SAR and QSAR in Environmental Research · 2019 · journal article

Classical QSAR

2015

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

2015

Evaluation of probucol as suppressor of ceftizoxime induced lipid peroxidation.

2002

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

2002

Histochemical/histoenzymic studies in broiler chicks fed aflatoxin, ochratoxin and inoculated with inclusion body hepatitis virus singly and in concurrence

1994

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

Drug Design and Discovery · 1970 · journal article

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

SAR and QSAR in Environmental Research · 1970 · journal article

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

Flavour and Fragrance Journal · 1970 · journal article

Ecotoxicological modeling and risk assessment using chemometric tools

Molecular Diversity · 1970 · journal article

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

Molecular Simulation · 1970 · journal article

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

WIREs Computational Molecular Science · 2025 · journal article

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 Environment · 2025 · journal article

Predictive classification-based read-across for diverse functional vitiligo-linked chemical exposomes (ViCE): A new approach for the assessment of chemical safety for the vitiligo disease in humans

2025

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

Scientific Reports · 2025 · journal article

Quantitative Predictions from Chemical Read-Across and Their Confidence Measures

Chemometrics and Intelligent Laboratory Systems · 2022 · preprint

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

[] · 2022 · preprint

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

[] · 2022 · preprint

Image-Based Identification of Animal Breeds Using Deep Learning

2021

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

Structural Chemistry · 2020 · journal article

Editorial (Thematic Issue: Application of Chemometrics and Cheminformatics in Antimalarial Drug Research)

2015

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

2007

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

2007

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

2007

Histomorphological development of prenatal liver in non-descript Indian buffalo

2006

Design and development of an immunosensor for the detection of malaria in field conditions

2003

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

2002

Theoretical Aspects of Rational Drug Design — An Overview

2001

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

2001

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

Molecular Simulation · 1970 · journal article

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

International Journal of Green Pharmacy · 1970 · journal article

Read-Across and RASAR Tools from the DTC Laboratory

1970 · book chapter

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

2024 · preprint

Quantitative Read-Across (q-RA) and Quantitative Read-Across Structure–Activity Relationships (q-RASAR)—Genesis and Model Development

2024

Quantitative structure-activity relationships (QSARs) in medicinal chemistry

2023

QSAR Modeling of Aquatic Toxicity of Cationic Polymers

2021

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 Dynamics · 2020 · journal article

Development of Image-Based Disease Scale of Phoma Blight of Potato Using k-Means Clustering

2020

Computational Approaches as Rational Decision Support Systems for Discovering Next-Generation Antitubercular Agents: Mini-Review

2019

Quantitative structure-activity relationships (QSARs): A few validation methods and software tools developed at the DTC laboratory

2018

A Comparative Study on Selective PPAR Modulators through Quantitative Structure-activity Relationship, Pharmacophore and Docking Analyses

2018

Structural exploration of PPARγ modulators through pharmacophore mapping, fragment-based design, docking, and molecular dynamics simulation analyses

2016

QSAR/QSPR Methods

2015

Newer Directions in QSAR/QSPR

2015

Histogenesis of prenatal liver in buffalo (Bubalus bubalis).

2014

Histopathological and histochemical studies on chronic otitis in dogs

2002

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

2001

QSAR with electro topological state atom index: Antialirenergic activi ty of N,N-dimethyl-2-bromo-2-phenylethylami nesl'

1999

Normal levels of some macro-and micro-minerals and hormones in the ovarian tissues of pregnant and cyclic buffaloes (Bubalus bubalis)

1998

Effects of diathermy on the healing of experimental tendinous injury in dogs.

1990

Importance of Applicability Domain of QSAR Models

1970 · book chapter

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

Current Computer-Aided Drug Design · 1970 · journal article

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

Industrial and Engineering Chemistry Research · 1970 · journal article

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

Current Drug Safety · 1970 · journal article

Machine Learning (ML)-driven quantitative structure-pharmacokinetic relationship (QSPKR) modeling of the tissue-to-plasma partition coefficient (Kp) of drugs across different tissues

2025

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 Research · 2025 · journal article

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

Molecular Informatics · 2025 · journal article

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

Aquatic Toxicology · 2025 · journal article

Modelling lethality and teratogenicity of zebrafish ( <i>Danio rerio</i> ) due to β-lactam antibiotics employing the QSTR approach

2024

Read-Across and Quantitative Structure–Activity Relationships (QSAR) for Making Predictions and Data Gap-Filling

2024

Computational Modeling of Kinase Inhibitors as Anti-Alzheimer Agents

2023

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

Environmental Science and Pollution Research · 2022 · journal article

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

Structural Chemistry · 2022 · journal article

In silico modeling of environmental toxicity of drugs

2022

Results From an All Wales Trainee Led Collaborative Prospective Audit on Management of Ankle Fractures

2021

Chemometric Modeling of Toxicity of Chemicals to Tadpoles

2021

Special issue of molecular diversity on “AI and ML for small molecule drug discovery in the big data era”

2021

Pig Breed Detection Using Faster R-CNN

2020

QSPR Modeling of Adsorption of Pollutants by Carbon Nanotubes (CNTs)

2020

Biometrics-Based Pig Identification: From Invention to Commercialisation

2020

Corrigendum to “QSAR modeling of Daphnia magna and fish toxicities of biocides using 2D descriptors” [Chemosphere 229 (2019) 8–17]

2019

Identification of Goat Breeds by Digital Image using Convolution Neural Network

2019

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

2018

Synthesis and crystal structure of new copper(II) metal complex: Noncovalent interactions and electrical conductance properties

2017

Profile of plasma biomolecules and minerals in various reproductive status of cattle and buffaloes

2017

Development of Energy-based Pharmacophore Model and Stepwise Virtual Screening of LRRK2 Inhibitors Through Molecular Dynamics and Mechanics

2015

Two Class Fisher's Linear Discriminant Analysis Using MapReduce

2015

Topological QSAR

2015

First Report on Two-Fold Classification of Plasmodium falciparum Carbonic Anhydrase Inhibitors Using QSAR Modeling Approaches

2014

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.

2006

Histogenesis of tongue during early prenatal life in Murrah buffalo

2006

Toxic effect of cypermethrin on the urogenital organs of male rabbits.

2005

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

2003

QSAR with electrotopological state atom index:Part II † -Antimalarial activity of dihydroqinghaosu derivatives ‡

2001

Histoenzymic distributions of phosphatases, esterases and oxidoreductases in the uterus of cyclic and pregnant buffaloes (Bubalus bubalis).

2000

Gross and histomorphological effects of antiarthritic drug in experimental acute traumatic arthritis in donkeys

1997

Enzyme histochemistry of mammary gland of goat (Capra hircus)

1997

Histoenzymological Study of the Liver in Induced Chronic Aflatoxicosis in the Rabbit

1984

On extended topochemical atom (ETA) indices for QSPR studies

Nanotechnology: Concepts, Methodologies, Tools, and Applications · 1970 · book

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

NAM Journal · 1970 · journal article

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

Computational and Structural Biotechnology Journal · 1970 · journal article

Scoring Functions in Docking Experiments

Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery · 1970 · book chapter

In silico modeling of antimalarial protein kinase inhibitors

Letters in Drug Design and Discovery · 1970 · journal article

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

Combinatorial Chemistry and High Throughput Screening · 1970 · journal article

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 Toxicology · 2025 · journal article

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 Communications · 2025 · journal article

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 Materials · 2025 · preprint

The multiclass ARKA framework for developing improved quantitative RASAR models

2025 · preprint

Molecular Similarity in Predictive Toxicology with a Focus on the q-RASAR Technique

2024

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

2024 · preprint

AI and ML for small molecule drug discovery in the big data era II

2024

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

2024 · preprint

Driving factors for developing integrated farming: Multi-criteria decision-making analysis

2024

Chemical Information and Molecular Similarity

2024

q-RASAR for Predictive Toxicology

2023

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

2023 · preprint

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

2022 · preprint

q-RASAR Modeling of Cytotoxicity of TiO₂-based Multi-component Nanomaterials

2022 · working paper

Individual Identification of Black Pig through Ear Images using Support Vector Machine

2022

Chemometric Modeling of Toxicity of Chemicals to Marine Bacteria

2021

Entrepreneurship Possibility on Goat Farming in India

2021

Computational Modeling of RdRp Inhibitors for the Development of Drugs against Novel Coronavirus (nCoV)

2021

Computational Modeling of Chloroquine Analogues for Development of Drugs Against Novel Coronavirus (nCoV)

2021

Computational Modeling of ACE2-Mediated Cell Entry Inhibitors for the Development of Drugs Against Coronaviruses

2021

Chemometric Modeling of Absorption Maxima of Carbazole Dyes Used in Dye-Sensitized Solar Cells

2021

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

2019

Pig Breeds Classification using Neuro-Statistic Model

2019

Molecular diversity: at a crossroads

2018