Kunal Roy

Kunal Roy, Supratik Kar, K. Roy, 2014, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

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

Kunal Roy, Probir Kumar Ojha, Joyita Roy, 2019, Nanotoxicology.

Scoring Functions in Docking Experiments

Kunal Roy, Pravin Ambure, 2016 .

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

Kunal Roy, Supratik Kar, K. Roy, 2014, Comput. Biol. Medicine.

Advances in QSAR Modeling: Applications in Pharmaceutical, Chemical, Food, Agricultural and Environmental Sciences

Kunal Roy, K. Roy, 2017 .

Theoretical Aspects of Rational Drug Design — An Overview

Kunal Roy, Chandana Sengupta, A. U. De, 2001 .

Application of GFA-MLR and G/PLS Techniques in QSAR/QSPR Studies with Application in Medicinal Chemistry and Predictive Toxicology

Kunal Roy, Supratim Ray, Partha Pratim Roy, 2015, Handbook of Genetic Programming Applications.

Newer Directions in QSAR/QSPR

Kunal Roy, Supratik Kar, Rudra Narayan Das, 2015 .

Chapter 5 – Computational Chemistry

Kunal Roy, 2015 .

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

Kunal Roy, Probir Kumar Ojha, Sapna Kumari Pandey, 2020, Chemosphere.

Chapter 12 – Future Avenues

Kunal Roy, 2015 .

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

Kunal Roy, K. Roy, 2007, Expert opinion on drug discovery.

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

Emilio Benfenati, Kunal Roy, Supratik Kar, 2020 .

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

Kunal Roy, Supratik Kar, K. Roy, 2010, Journal of hazardous materials.

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

Kunal Roy, Chandana Sengupta, K. Roy, 2004, Bioorganic & medicinal chemistry.

Background of QSAR and Historical Developments

Kunal Roy, Supratik Kar, Rudra Narayan Das, 2015 .

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

Emilio Benfenati, Kunal Roy, Anna Lombardo, 2019, Chemosphere.

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

Kunal Roy, Supratik Kar, Pravin Ambure, 2018, ACS omega.

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

Kunal Roy, Somnath Paul, K. Roy, 2010, Journal of molecular modeling.

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

Kunal Roy, Gopinath Ghosh, 2004 .

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

Kunal Roy, K. Roy, Partha Pratim Roy, 2009, European journal of medicinal chemistry.

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

Kunal Roy, Gopinath Ghosh, K. Roy, 2005, Bioorganic & medicinal chemistry.

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

Kunal Roy, Indrani Mitra, Achintya Saha, 2010, Journal of molecular modeling.

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

Kunal Roy, Somnath Paul, K. Roy, 2010, Journal of molecular modeling.

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

Kunal Roy, Supratik Kar, Ashis Nandy, 2014 .

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

Kunal Roy, Rudra Narayan Das, K. Roy, 2014, Current drug metabolism.

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

Kunal Roy, Subrata Pramanik, S. Pramanik, 2014, Environmental Science and Pollution Research.

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

Kunal Roy, Supratik Kar, K. Roy, 2011, Indian journal of biochemistry & biophysics.

Multi-Target Drug Design Using Chem-Bioinformatic Approaches

Kunal Roy, K. Roy, 2019, Methods in Pharmacology and Toxicology.

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.

Kunal Roy, Supratik Kar, K. Roy, 2012, Chemosphere.

QSAR Studies of CYP2D6 Inhibitor Aryloxypropanolamines Using 2D and 3D Descriptors

Kunal Roy, K. Roy, Partha Pratim Roy, 2009, Chemical biology & drug design.

Comparative QSPR studies with molecular connectivity, molecular negentropy and TAU indices

Kunal Roy, Achintya Saha, K. Roy, 2003, Journal of molecular modeling.

QSAR of cytochrome inhibitors

Kunal Roy, P. Roy, K. Roy, 2009, Expert opinion on drug metabolism & toxicology.

Risk assessment for ecotoxicity of pharmaceuticals – an emerging issue

Kunal Roy, Supratik Kar, K. Roy, 2012, Expert opinion on drug safety.

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

Kunal Roy, Somnath Paul, K. Roy, 2009 .

Predictive toxicology using QSAR: A perspective

Kunal Roy, Supratik Kar, K. Roy, 2010 .

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

Kunal Roy, Probir Kumar Ojha, K. Roy, 2011 .

Classical QSAR Modeling of CCR5 Receptor Binding Affinity of Substituted Benzylpyrazoles

Kunal Roy, J. Thomas Leonard, 2004 .

First report on interspecies quantitative correlation of ecotoxicity of pharmaceuticals.

Kunal Roy, Supratik Kar, K. Roy, 2010, Chemosphere.

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

Kunal Roy, K. Roy, J. Leonard, 2006, Bioorganic & medicinal chemistry.

QSTR with Extended Topochemical Atom Indices. 10. Modeling of Toxicity of Organic Chemicals to Humans Using Different Chemometric Tools

Kunal Roy, Gopinath Ghosh, K. Roy, 2008, Chemical biology & drug design.

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

Kunal Roy, Paul L A Popelier, P. Popelier, 2008, Bioorganic & medicinal chemistry letters.

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

Kunal Roy, Probir Kumar Ojha, K. Roy, 2017, Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association.

Molecular docking and QSAR studies of aromatase inhibitor androstenedione derivatives

Kunal Roy, K. Roy, Partha Pratim Roy, 2010, The Journal of pharmacy and pharmacology.

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

Jerzy Leszczynski, Kunal Roy, Supratik Kar, 2017, Chemosphere.

Comparative Classical QSAR Modeling of Anti-HIV Thiocarbamates

Kunal Roy, K. Roy, J. Leonard, 2007 .

In Silico Models for Ecotoxicity of Pharmaceuticals

Kunal Roy, Supratik Kar, K. Roy, 2016, Methods in molecular biology.

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.

Kunal Roy, Probir Kumar Ojha, 2013 .

On further application of r m2 as a metric for validation of QSAR models

Kunal Roy, Indrani Mitra, Supratik Kar, 2009, Journal of Chemometrics.

A Primer on QSAR/QSPR Modeling: Fundamental Concepts

Kunal Roy, Supratik Kar, Rudra Narayan Das, 2015 .

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

Kunal Roy, Chandana Sengupta, K. Roy, 2007 .

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

Jerzy Leszczynski, Kunal Roy, Supratik Kar, 2018, Nanotoxicology.

Predictive Chemometric Modeling and Three-Dimensional Toxicophore Mapping of Diverse Organic Chemicals Causing Bioluminescent Repression of the Bacterium Genus Pseudomonas

Kunal Roy, Supratik Kar, K. Roy, 2013 .

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

Kunal Roy, Chandana Sengupta, Supratim Ray, 2008 .

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

Kunal Roy, Bakhtiyor Rasulev, Pathan Mohsin Khan, 2018, ACS omega.

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

Jerzy Leszczynski, Tomasz Puzyn, Kunal Roy, 2016, Ecotoxicology and environmental safety.

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

Kunal Roy, Gopinath Ghosh, K. Roy, 2010, Current pharmaceutical design.

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

Kunal Roy, K. Roy, Prosenjit Bhattacharya, 2005, Journal of molecular modeling.

Topological descriptors in drug design and modeling studies

Kunal Roy, K. Roy, 2004, Molecular Diversity.

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

Kunal Roy, Indrani Mitra, Supratik Kar, 2012, Molecular informatics.

Comparative QSAR Studies of CYP1A2 Inhibitor Flavonoids Using 2D and 3D Descriptors

Kunal Roy, P. Roy, K. Roy, 2008, Chemical biology & drug design.

Exploring Predictive QSAR Models Using Quantum Topological Molecular Similarity (QTMS) Descriptors for Toxicity of Nitroaromatics to Saccharomyces cerevisiae

Kunal Roy, Paul L. A. Popelier, P. Popelier, 2008 .

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

Kunal Roy, Probir Kumar Ojha, 2011, Medicinal chemistry (Shariqah (United Arab Emirates)).

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

Kunal Roy, Achintya Saha, Santanu Chakraborty, 2003, Bioorganic & medicinal chemistry letters.

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

Kunal Roy, P. Roy, K. Roy, 2010, Journal of molecular modeling.

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

Kunal Roy, Indrani Mitra, K. Roy, 2014, Bioorganic & medicinal chemistry letters.

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

Jerzy Leszczynski, Tomasz Puzyn, Kunal Roy, 2014, Ecotoxicology and environmental safety.

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

Kunal Roy, Gopinath Ghosh, K. Roy, 2006, Journal of molecular modeling.

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

Kunal Roy, Santanu Chakraborty, Chandana Sengupta, 2004, Bioorganic & medicinal chemistry letters.

QSAR Modeling of Peripheral Versus Central Benzodiazepine Receptor Binding Affinity of 2‐Phenylimidazo[1,2‐a]pyridineacetamides using Optimal Descriptors Calculated with SMILES

Andrey A. Toropov, Kunal Roy, Ivan Raška, 2007 .

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

Kunal Roy, Pravin Ambure, K. Roy, 2017, Current drug targets.

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

Kunal Roy, K. Roy, J. Leonard, 2008, European journal of medicinal chemistry.

On Extended Topochemical Atom (ETA) Indices for QSPR Studies

Kunal Roy, Rudra Narayan Das, K. Roy, 2012 .

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

Kunal Roy, Rudra Narayan Das, K. Roy, 2013, Journal of hazardous materials.

Introduction of rm2(rank) metric incorporating rank-order predictions as an additional tool for validation of QSAR/QSPR models

Kunal Roy, Indrani Mitra, Supratik Kar, 2012 .

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

Kunal Roy, K. Roy, J. Leonard, 2004, Bioorganic & medicinal chemistry.

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

Kunal Roy, K. Roy, 2015 .

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

Kunal Roy, Chandana Sengupta, K. Roy, 2004, Bioorganic & medicinal chemistry letters.

Predictive QSAR modeling of HIV reverse transcriptase inhibitor TIBO derivatives.

Kunal Roy, Asim Sattwa Mandal, K. Roy, 2009, European journal of medicinal chemistry.