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List of works by Kunal Roy

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

scientific article published in 2022

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

scientific article published on 17 January 2013

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

scientific article published on 23 April 2014

Advances in quantitative structure-activity relationship models of antioxidants.

scientific article

Advances in quantitative structure–activity relationship models of antimalarials ⬇️

scientific article published on June 17, 2010

Can Toxicity for Different Species be Correlated?

scientific article published in July 2016

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

scientific article published on 28 May 2020

Chemometric modeling of Daphnia magna toxicity of agrochemicals

scientific article published on 25 February 2019

Chemometric modeling of free radical scavenging activity of flavone derivatives.

scientific article published on 12 August 2010

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

scientific article published in 2018

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

scientific article published on 19 August 2019

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

scientific article published on 24 July 2010

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

scientific article published in January 2014

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

scientific article published on 27 June 2006

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

scientific article published on 20 June 2003

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

scientific article published on 16 December 2008

Comparative studies on some metrics for external validation of QSPR models

scientific article published on 17 January 2012

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

scientific article published on 01 May 2019

Current Approaches for Choosing Feature Selection and Learning Algorithms in Quantitative Structure-Activity Relationships (QSAR)

scientific article published on 03 November 2018

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

scientific article

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

scientific article published on 13 November 2018

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

scientific article published on 17 September 2014

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

scientific article published on 29 August 2013

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

scientific article published on 24 March 2017

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

scientific article published on 16 June 2020

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

scientific article

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

scientific article published on 01 December 2008

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

scientific article published on 18 August 2011

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

scientific article published on 19 June 2009

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

scientific article published on 20 October 2009

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

scientific article published on 25 November 2018

Ecotoxicological QSAR modeling of endocrine disruptor chemicals

scientific article published on 21 February 2019

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

scientific article published on 02 September 2019

Ecotoxicological modeling and risk assessment using chemometric tools

scientific article published on 01 May 2006

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

scientific article published on 07 August 2017

Editorial (Hot Topic: Pharmacophore Mapping and High Throughput Screening in Drug Discovery) ⬇️

scientific article published on January 1, 2013

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

scientific article published on 2 May 2013

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

scientific article published in September 2013

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

scientific article published on 01 February 2020

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

scientific article published in June 2005

Exploring CIP2A modulators using multiple molecular modeling approaches

scientific article published on 15 September 2020

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

scientific article

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

scientific article published in February 2005

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

scientific article

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

scientific article published on 23 April 2019

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

scientific article

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

scientific article published in January 2015

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

scientific article published on 14 March 2007

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

scientific article published on 16 March 2008

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

scientific article published in November 2003

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

scientific article published on 25 June 2015

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

scientific article

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

article

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

scientific article published on 31 May 2017

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

scientific article published on 11 January 2016

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

scientific article published on 26 August 2020

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 ⬇️

scientific article published on 04 January 2012

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

scientific article

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

scientific article published in January 2013

First report on exploring structural requirements of α and β thymidine analogs for PfTMPK inhibitory activity using in silico studies.

scientific article published on 12 July 2013

First report on interspecies quantitative correlation of ecotoxicity of pharmaceuticals.

scientific article published on 9 August 2010

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

scientific article published on 2 November 2012

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

scientific article published on 19 September 2018

How far can virtual screening take us in drug discovery?

scientific article

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

scientific article

Importance of Applicability Domain of QSAR Models

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

scientific article published on 21 March 2012

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

scientific article published on 01 September 2012

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

scientific article published on 21 September 2020

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

scientific article

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

scientific 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

scientific article published on 07 September 2012

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

scientific article published in 2022

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

scientific article published on 30 October 2013

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

scientific article published on 28 September 2009

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

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

scientific article published on 26 September 2019

On Selection of Training and Test Sets for the Development of Predictive QSAR models

article

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

scientific article published on December 1, 2007

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

scientific article published on 23 May 2011

On two novel parameters for validation of predictive QSAR models.

scientific article

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

scientific article

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

scientific article

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

scientific article published in March 2010

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

scientific article

Prediction of Milk/Plasma Concentration Ratios of Drugs and Environmental Pollutants Using In Silico Tools: Classification and Regression Based QSARs and Pharmacophore Mapping.

scientific article published on July 2013

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

scientific article published on 30 November 2012

Predictive Modeling of Antioxidant Coumarin Derivatives Using Multiple Approaches: Descriptor-Based QSAR, 3D-Pharmacophore Mapping, and HQSAR.

scientific article published on 9 September 2012

Predictive QSAR modeling of CCR5 antagonist piperidine derivatives using chemometric tools

scientific article published on 01 February 2009

Predictive QSAR modeling of HIV reverse transcriptase inhibitor TIBO derivatives.

scientific article published on 24 July 2008

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

scientific article published on 21 November 2014

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

scientific article published on March 2013

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

scientific article published on 20 January 2014

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

scientific article published on 2 December 2013

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

scientific article published on 14 December 2012

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

scientific article published in September 2005

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

scientific 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.

scientific article

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

scientific article published on 29 April 2019

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

scientific article published on 01 January 2003

QSAR modeling of globulin binding affinity of corticosteroids using AM1 calculations

scientific article published in June 2004

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

scientific article published on 31 December 2009

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

scientific article published in August 2005

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

scientific article

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

scientific article published in December 2009

QSAR of estrogen receptor modulators: exploring selectivity requirements for ER(alpha) versus ER(beta) binding of tetrahydroisoquinoline derivatives using E-state and physicochemical parameters

scientific article

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

scientific article published in January 2002

QSAR of phytochemicals for the design of better drugs.

scientific 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

scientific article published on April 2003

QSAR study on the affinity of some arylpiperazines towards the 5-HT1A/alpha1-adrenergic receptor using the E-state index.

scientific article published in September 2003

QSAR with electrotopological state atom index: human factor Xa inhibitor N2-aroylanthranilamides

scientific article published in January 2002

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

scientific article published in January 2010

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

scientific article published on 17 October 2018

QSPR modeling of lipid-water partition coefficient by optimization of correlation weights of local graph invariants

scientific article

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

scientific article published on 29 January 2005

QSPR modelling for prediction of glass transition temperature of diverse polymers

scientific article published on 05 November 2018

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

scientific article published on 25 August 2009

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

scientific article published on 06 August 2010

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

scientific article published on 01 January 2012

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

scientific article published on 25 March 2013

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

scientific article

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

scientific article published in November 2008

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

scientific article

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

scientific article

Quantitative Structure-Activity Relationship Study on Some Azidopyridinyl Neonicotinoid Insecticides for Their Selective Affinity Towards the Drosophila Nicotinic Receptor Over Mammalian ?4?2 Receptor Using Electrotopological State Atom Index

scholarly article by BIKASH DEBNATH et al published 1 April 2003 in Drug design and discovery

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

scientific article

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

scientific article

Recent advances in Quantitative Structure-Activity Relationship models of antimalarial drugs

scientific article published on 26 December 2020

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

scientific article published on 02 April 2019

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

scientific article

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

scientific article published on 28 April 2019

The HIV entry inhibitors revisited.

scientific article

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?').

scientific article published on 29 May 2014

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

scientific article published on 02 September 2020

Topological descriptors in drug design and modeling studies

scientific article published on 01 January 2004

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

scientific article published on 25 October 2018

“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

scientific article published in 2023

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

scholarly article by Pravin Ambure et al published October 2015 in Chemometrics and Intelligent Laboratory Systems

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