lab

                                                                                                                                                        *Last Updated on 30 Dec 2017 

1.*  (BOOK CHAPTER) Roy K, Das RN, On Extended Topochemical Atom (ETA) Indices for QSPR Studies. In: Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications (E A Castro, A K Hagi, Eds.) IGI Global, PA, 2011, pp. 380-411, http://www.igi-global.com/bookstore/chapter.aspx?titleid=56464 .

2.*  (BOOK CHAPTER) Roy K, Kar S, The rm2 Metrics for Validation of QSAR/QSPR Models. In: Chemometrics Applications and Research. QSAR in Medicinal Chemistry (AG Mercader, PR Duchowicz, PM Sivakumar, Eds) Apple Academic Press, New Jersey, USA, 2015  (forthcoming),  http://www.appleacademicpress.com/title.php?id=9781771881135 .

3.*  (BOOK CHAPTER) Aher RB, Ambure P, Roy K, On Some Emerging Concepts in the QSAR Paradigm. In: Current Applications of Chemometrics (M Khanmohammadi, Ed), Nova Science Publishers, USA, 2014, https://www.novapublishers.com/catalog/product_info.php?products_id=51763&osCsid=5e9a553a1b1129fed10cc0ad3598a587

4.*  (BOOK CHAPTER) Ambure P, Aher RB, Roy K, Recent Advances in the Open Access Cheminformatics Toolkits, Software Tools, Workflow Environments, and Databases. In Methods in Pharmacology and Toxicology, Springer, 2015, http://dx.doi.org/10.1007/7653-2014_35/

5. *  (EDITED BOOK) Roy K, Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment, IGI Global, PA, 2015, http://www.igi-global.com/book/quantitative-structure-activity-relationships-drug/120080 .

6.* (BOOK) Roy K, Kar S, Das RN, Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment, Academic Press, 2015, http://books.google.co.uk/books/reader?id=bkFOBQAAQBAJ&printsec=frontcover&output=reader&source=gbs_atb&pg=GBS.PA23 .

7.* (BOOK) Roy K, Kar S, Das RN, A Primer on QSAR/QSPR Modeling: Fundamental Concepts (SpringerBriefs in Molecular Science), Springer, 2015, http://www.amazon.co.uk/Primer-QSAR-QSPR-Modeling-SpringerBriefs/dp/3319172808 .

8.* (BOOK CHAPTER) Roy K, Kar S, How to Judge Predictive Quality of Classification and Regression Based QSAR Models? In: Frontiers of Computational Chemistry (Zahir Ul Haq and J Madura, Eds), Bentham, 2015, 71-120.

9.* (BOOK CHAPTER) Roy K, Kar S, Importance of Applicability Domain of QSAR Models. In: Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment (Roy K, Ed), IGI Global, 2015, 180-211, http://dx.doi.org/10.4018/978-1-4666-8136-1.ch005 .

10.* (BOOK CHAPTER) Roy K, Das RN, The “ETA” Indices in QSAR/QSPR/QSTR Research. In: Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment (Roy K, Ed), IGI Global, 2015, 180-211, http://dx.doi.org/10.4018/978-1-4666-8136-1.ch002 .

11.* (BOOK CHAPTER) Roy PP, Ray S, Roy K, Application of GFA-MLR and G/PLS Techniques in QSAR/QSPR Studies with Application in Medicinal Chemistry and Predictive Toxicology. In: Handbook of Genetic Programming Applications (A H Gandomi, A H Alavi, C Ryan, Eds.) Springer, Heidelberg, 2015. pp. 501-529, http://dx.doi.org/10.1007/978-3-319-20883-1_20

12.*   (BOOK CHAPTER)    Roy K, Kar S, In Silico Models for Ecotoxicity of Pharmaceuticals. In  In Silico Methods for Predicting Drug Toxicity, Methods in Molecular Biology, Vol. 1425 (Benfenati E, Ed), Springer, 2016, http://dx.doi.org/10.1007/978-1-4939-3609-0_12

13.*   (BOOK CHAPTER)  Ambure P, Roy K, Scoring Functions in Docking Experiments. In: Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery (Dastmalchi, S., Hamzeh-Mivehroud, M., & Sokouti, B., Eds.) IGI Global, PA, 2016,      http://dx.doi.org/10.4018/978-1-5225-0115-2.ch003

14.* (BOOK CHAPTER) Kar S, Roy K, Leszczynski J, On Applications of QSARs in Food and Agricultural Sciences: History and Critical Review of Recent Developments. In Advances in QSAR Modeling. Applications in Pharmaceutical, Chemical, Food, Agricultural and Environmental Sciences (Roy K, Ed.), Springer 2017, https://link.springer.com/chapter/10.1007/978-3-319-56850-8_7 .

236.* Ambure P, Roy K, CADD modeling of multi-target drugs against Alzheimer's disease. Curr Drug Targets, 2015 (In press), http://benthamscience.com/journals/current-drug-targets/article/134722/  

235.* Aher RB, Roy K, In silico Modeling of Antimalarial Protein Kinase Inhibitors. Letters Drug Des Discov, 13, 2015, 129-134,  http://benthamscience.com/journals/letters-in-drug-design-and-discovery/volume/13/issue/2/page/129/  

234.* Das RN, Roy K, Popelier K, Interspecies quantitative structure-toxicity-toxicity (QSTTR) relationship modeling of ionic liquids. Toxicity of ionic liquids to V. fischeri, D. magna and S. vacuolatus. Ecotox Environ Saf, 2015 (Accepted). http://dx.doi.org/10.1016/j.ecoenv.2015.09.014   

233.* Aher RA, Roy K, First report on exploring classification and regression based QSAR modeling of Plasmodium falciparum glycogen synthase kinase (PfGSK-3) inhibitors. SAR QSAR Environ Res 2015 (Accepted).

232.* Ambure P, Aher R, Gajewicz A, Puzyn T, Roy K, "NanoBRIDGES" software: Open access tools to perform QSAR and nano-QSAR modeling. Chemom Intell Lab Sys, 2015, Volume 147, 15 October 2015, Pages 1–13.  (doi:10.1016/j.chemolab.2015.07.007).

231.* Das RN, Roy K, Popelier P, Exploring simple, transparent, interpretable and predictive QSAR models for classification and quantitative prediction of rat toxicity of ionic liquids using OECD recommended guidelines. Chemospher, 139, 2015, 163-173. 

http://dx.doi.org/10.1016/j.chemosphere.2015.06.022

230.* Goutam Brahmachari,CheeYan Choo, Pravin Ambure, Kunal Roy,In vitro evaluation and in silico screening of synthetic acetylcholinesterase inhibitors bearing functionalized piperidine pharmacophores, Bioorg. Med. Chem., 2015, doi:10.1016/j.bmc.2015.06.005

229.* Nandy A, Roy K, Saha A, Exploring molecular fingerprints of selective PPARδ agonists through comparative and validated chemometric techniques. SAR QSAR Environ Res, 26, 2015, 363-382, http://dx.doi.org/10.1080/1062936X.2015.1039576.

228. Roy K, Kar S, Ambure P, On a simple approach for determining applicability domain of QSAR models. Chemom Intell Lab Sys, 2015, http://dx.doi.org/10.1016/j.chemolab.2015.04.013 .

227.* Ambure P, Roy K, Exploring Structural Requirements of Imaging Agents Against Aβ Plaques in Alzheimer’s Disease: A QSAR Approach. Comb Chem High Throughput Screen, 2015, doi: 10.2174/1386207318666150305124225  

226.* Aher RB, Roy K, 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. Comb Chem High Throughput Screen, 2015, http://www.ncbi.nlm.nih.gov/pubmed/25543684

225.* Ojha PK, Roy K, The Current Status of Antimalarial Drug Research with Special Reference to Application of QSAR Models. Comb Chem High Throughput Screen, 2015, http://www.ncbi.nlm.nih.gov/pubmed/25543681

224.* Roy K, Das R N, Popelier PLA, Predictive QSAR modeling of algal toxicity of ionic liquids and its inter-species correlation with Daphnia toxicity. Environ Sci Pollut Res, 2014.  http://dx.doi.org/10.1007/s11356-014-3845-0 

223.* Bubalo MC, Radošević K, Srček VG, Das RN, Popelier P, Roy K, Cytotoxicity towards CCO cells of imidazolium ionic liquids with functionalized side chains. Preliminary QSTR modeling using regression and classification based approaches. Ecotox Environ Saf, 2014.  http://dx.doi.org/10.1016/j.ecoenv.2014.10.029.

222.* Roy K, Popelier PLA, Chemometric modeling of the chromatographic lipophilicity parameter logk0 of ionic liquid cations with ETA and QTMS descriptors. J Mol Liq, 2014 (In press), http://dx.doi.org/10.1016/j.molliq.2014.10.018 .

221.* Das S, Mitra I, Batuta S, Alam MN, Roy K, Begum NA, Design, synthesis and exploring the quantitative structure-activity relationship of some antioxidant flavonoid analogues. Bioorg Med Chem Lett, 2014,  http://dx.doi.org/10.1016/j.bmcl.2014.09.028.

220.* Roy K, Das RN, A Review on Principles, Theory and Practices of 2D-QSAR. Current Drug Metabol, 2014 (In press), http://www.ncbi.nlm.nih.gov/pubmed/25204823 .

219.*  Aher RB, Roy K, First report on two-fold classification of Plasmodium falciparum carbonic anhydrase inhibitors using QSAR modeling approaches. Comb Chem High Throughput Screen, 2014,  http://www.ncbi.nlm.nih.gov/pubmed/25163527 .

218.* Kar S, Gajewicz A, Puzyn T, Roy K, Leszczynski J, Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: A mechanistic QSTR approach. Ecotox Environ Saf, 2014 (In press),http://dx.doi.org/10.1016/j.ecoenv.2014.05.026

217.* Roy K, Kar S, 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?') Eur J Pharm Sci, 2014 (In press), http://dx.doi.org/10.1016/j.ejps.2014.05.019

216.* Ambure P, Roy K, Advances in quantitative structure--activity relationship models of anti-Alzheimer’s agents. Expert Opin Drug Discov, 9, 2014, 697-723, http://dx.doi.org/10.1517/17460441.2014.909404

215.* Roy K, Das R N, Popelier PLA, Quantitative structure–activity relationship for toxicity of ionic liquids to Daphnia magna: Aromaticity vs. lipophilicity. Chemosphere, 112, 2014, 120-127, http://dx.doi.org/10.1016/j.chemosphere.2014.04.002

214.* Bhayye S, Saha A, Roy K, Exploring structural requirement, pharmacophore modeling, and de novo design of LRRK2 inhibitors using homology modelling approach. Med Chem Res 2014, http://dx.doi.org/10.1007/s00044-014-0955-7

213.* Aher RB, Roy K, QSAR and pharmacophore modeling of diverse aminothiazoles and aminopyridines for antimalarial potency against multidrug resistant Plasmodium falciparum. Med Chem Res 2014, http://dx.doi.org/10.1007/s00044-014-0997-x

212.* Kar S, Roy K,  Quantification of contributions of molecular fragments for eye irritation of organic chemicals using QSAR study. Computer Biol Med, 2014, http://dx.doi.org/10.1016/j.compbiomed.2014.02.014

211.* Kar S, Roy K, Predictive toxicity modeling of benzodiazepine drugs using multiple in silico approaches: Descriptor-based QSTR, Group-based QSTR and 3D-toxicophore mapping. Mol Simul, 2014, http://dx.doi.org/10.1080/08927022.2014.888718

210.* Das RN, Roy K, Predictive in silico Modeling of Ionic Liquids toward Inhibition of the Acetyl Cholinesterase Enzyme of Electrophorus electricus: A Predictive Toxicology Approach. Ind Engg Chem Res, 2013, http://dx.doi.org/10.1021/ie403636q

209.* Ambure P, Roy K, Exploring structural requirements of leads for improving activity and selectivity against CDK5/p25 in Alzheimer’s disease: An in silico approach. RSC Advances, 2013 (In press), http://dx.doi.org/10.1039/C3RA46861E

208.* Kar S, Gajewicz A, Puzyn T, Roy K, Nano-Quantitative Structure-Activity Relationship Modeling Using Easily Computable and Interpretable Descriptors for Uptake of Magnetofluorescent Engineered Nanoparticles in Pancreatic Cancer Cells. Toxicol in vitro, 2013 (In press),  http://dx.doi.org/10.1016/j.tiv.2013.12.018

207.* Pramanik S, Roy K, Predictive modeling of chemical toxicity towards Pseudokirchneriella subcapitata using regression and classification based approaches. Ecotox Environ Saf, 2013 (In press),  http://dx.doi.org/10.1016/j.ecoenv.2013.12.030

206.* Pal P, Mitra I, Roy K, QSPR modeling of odor threshold of aliphatic alcohols using extended topochemical atom (ETA) indices. Croat Chem Acta, 2013 (Accepted).

205.* Aher RB, Roy K, Classification SAR modeling of diverse quinolone compounds for antimalarial potency against Plasmodium falciparum. Comb Chem High Throughput Screen, 2013 (Accepted).

204.* Ambure P, Kar S, Roy K, Pharmacophore Mapping-Based Virtual Screening Followed by Molecular Docking Studies in Search of Potential Acetylcholinesterase Inhibitors as Anti-Alzheimer's Agents. Biosystems, 2013,  http://dx.doi.org/10.1016/j.biosystems.2013.12.002 . 

203.* Kar S, Roy K, Predictive Chemometric Modeling and Three-Dimensional Toxicophore Mapping of Diverse Organic Chemicals Causing Bioluminescent Repression of the Bacterium Genus Pseudomonas. Ind Engg Chem Res, 2013,  http://dx.doi.org/10.1021/ie402803h

202.* Pal P, Mitra I, Roy K, QSPR approach to determine the essential molecular functionalities of potent odorants. Flavour Frag J, 2013, http://dx.doi.org/10.1002/ffj.3191

201.* Pramanik S, Roy K, Exploring QSTR modeling and toxicophore mapping for identification of important molecular features contributing to the chemical toxicity in Escherichia coli. Toxicol in vitro, 2013, http://dx.doi.org/10.1016/j.tiv.2013.11.002.

200.* Das RN, Roy K, Predictive modeling studies for the ecotoxicity of ionic liquids towards the green algae Scenedesmus vacuolatus. Chemosphere, 2013, http://dx.doi.org/10.1016/j.chemosphere.2013.11.002.

199.* Pramanik S, Roy K, Modeling bioconcentration factor (BCF) using mechanistically interpretable descriptors computed from open source tool “PaDEL-Descriptor”. Environ Sci Pollut Res, 2013, http://dx.doi.org/10.1007/s11356-013-2247-z.

198.* Mridha P, Pal P, Roy K, Chemometric modeling of triphenylmethyl (TPM) derivatives as potent anticancer agents. Mol Simul 2013 (In press), http://dx.doi.org/10.1080/08927022.2013.854897. 

197.* Ray S, Roy K, Modeling adsorption of organic compounds on activated carbon using ETA indices. Chem Engg Sci 104, 2013, 427-438,  http://dx.doi.org/10.1016/j.ces.2013.09.018.

196.*  Ojha PK, Roy K,  First report on exploring structural requirements of alpha and beta thymidine analogs for PfTMPK inhibitory activity using in silico studies. Biosystems 2013 ( http://dx.doi.org/10.1016/j.biosystems.2013.07.005 ).

195.* Ojha PK, Roy K, Exploration of important sites of antimalarial endochins for optimum structural modification using group-based QSAR (G-QSAR) modeling. Curr Comput Aid Drug Des 2013 ( http://www.ncbi.nlm.nih.gov/pubmed/24010932 ).

194.* Ojha PK, Roy K, Exploring Structural Requirements for a Class of Nucleoside Inhibitors (PfdUTPase) as Antimalarials: First Report on QSAR, Pharmacophore Mapping and Multiple Docking Studies. Comb Chem High Throughput Screen 2013 (Accepted).

193.* Nandy A, Kar S, Roy K, Development and validation of regression based QSAR models for quantification of contributions of molecular fragments to skin sensitization potency of diverse organic chemicals. SAR QSAR Environ Res 2013 (Accepted).

192.* Nandy A, Kar S, Roy K, Development of classification and regression based QSAR models and in silico screening of skin sensitization potential of diverse organic chemicals. Mol Simul 2013 (In press), http://dx.doi.org/10.1080/08927022.2013.801076

191.* Kar S, Roy K, Prediction of milk/plasma concentration ratios of drugs and environmental pollutants using in silico tools: Classification and regression based QSARs and pharmacophore mapping. Mol Inform 2013 (Accepted).

190.* Pramanik S, Roy K, Environmental toxicological fate prediction of diverse organic chemicals based on steady-state compartmental chemical mass ratio using quantitative structure-fate relationship (QSFR) models. Chemosphere 2013, http://10.1016/j.chemosphere.2013.03.065

189.* Das RN, Roy K, QSTR with extended topochemical atom (ETA) indices. 16. Development of predictive classification and regression models for toxicity of ionic liquids towards Daphnia magna. J Hazard Mater 2013 (Accepted), http://dx.doi.org/10.1016/j.jhazmat.2013.03.023 .

188.* Mitra I, Saha A, Roy K,  Quantification of contributions of different molecular fragments for antioxidant activity of coumarin derivatives based on QSAR analyses. Canadian J Chem 2013,  http://dx.doi.org/10.1139/cjc-2012-0527 .

187.* Kar S, Roy K, How far can virtual screening take us in drug discovery? Expert Opin Drug Discov, 8, 2013, 245-261, http://dx.doi.org/10.1517/17460441.2013.761204 .

186.* Roy K, Chakraborty P, Mitra I, Ojha PK, Kar S, Das RN, Some case studies on application of “rm2” metrics for judging quality of QSAR predictions: Emphasis on scaling of response data. J Comput Chem 2013, http://dx.doi.org/10.1002/jcc.23231 .

185.* Mitra I, Saha A, Roy K, Predictive chemometric modeling of DPPH free radical scavenging activity of azole derivatives using 2D- and 3D-QSAR tools. Future Med Chem, 5, 2013, 261-280, http://dx.doi.org/10.4155/FMC.12.207/.

184.* Das RN, Roy K, Advances in QSPR/QSTR models of Ionic Liquids for the design of greener solvents of the future. Mol Divers 17, 2013, 151-196, http://dx.doi.org/10.1007/s11030-012-9413-y

183.* Das RN, Sanderson H, Mwambo AE, Roy K, Preliminary studies on model development for rodent toxicity and its interspecies correlation with aquatic toxicities of pharmaceuticals. Bull Env Contam Toxicol  90, 2013, 375-381,  http://dx.doi.org/10.1007/s00128-012-0921-3 

182.* Kar S, Roy K, Prediction of hERG potassium channel blocking actions using combination of classification and regression based models: A mixed descriptors approach. Mol Inform 31, 2012, 879-894, http://dx.doi.org/10.1002/minf.201200039  .

181.* Pal P, Mitra I, Roy K, Predictive QSPR modeling for olfactory threshold of a series of pyrazine derivatives. Flavour Frag J, 28, 2013, 102-117, http://dx.doi.org/10.1002/ffj.3135 .

180.* Kar S, Roy K, First report on predictive chemometric modeling, 3D-toxicophore mapping and in silico screening of in vitro basal cytotoxicity of diverse organic chemicals. Toxicol in vitro, 27, 2013, 597-608, http://dx.doi.org/10.1016/j.tiv.2012.10.015 .

179.* Saha A, Roy K, In Silico Modeling for Prediction of Drug-Induced Adverse Reactions and Environmental Hazards Using QSAR Tools (Editorial).  Current Drug Safety, 7, 2012, 255-256, http://www.benthamdirect.org/pages/article/1/3183046/editorial-hot-topic-in-silico-modeling-for-prediction-of-drug-induced-adverse-reactions-and-environmental-hazards-using-qsar-tools.html .

178.* Nandy A, Kar S, Roy K, Linear discriminant analysis for skin sensitization potential of diverse organic chemicals. Molecular Simulation, 2013, http://dx.doi.org/10.1080/08927022.2012.738421 .

177.* Roy K, Kabir H, QSPR with extended topochemical atom (ETA) indices. Exploring effects of hydrophobicity, branching and electronic parameters on logCMC values of anionic surfactants. Chem Engg Sci 87, 2013, 141-151, http://dx.doi.org/10.1016/j.ces.2012.10.002

176.* Mitra I, Saha A, Roy K, Predictive Modeling of Antioxidant Coumarin Derivatives Using Multiple Approaches: Descriptor Based QSAR, 3D-Pharmacophore Mapping, and HQSAR. Sci Pharm 2012, http://dx.doi.org/10.3797/scipharm.1208-01

175.* Ojha PK, Roy K, 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 3D-QSAR, HQSAR and G-QSAR approaches. Comb Chem High Throughput Screen, 16, 2013, 7-21,  http://www.ncbi.nlm.nih.gov/pubmed/22963325 .

174.* Ojha PK, Mitra I, Kar S, Das RN, Roy K, 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. Mol Inform 31, 2012, 711-718, http://dx.doi.org/10.1002/minf.201200045 .

173.* Kar S, Roy K, QSAR of phytochemicals for the design of better drugs. Expert Opin Drug Discov, 2012, 7, 877-902, http://dx.doi.org/10.1517/17460441.2012.716420

172.*  Roy K, Kabir H, QSPR with extended topochemical atom (ETA) indices. 3. Modeling of critical micelle concentration of cationic surfactants. Chemical Engineering Science, 81, 2012, 169-178, http://dx.doi.org/10.1016/j.ces.2012.07.008  .

171.* Das RN, Roy K, Development of classification and regression models for Vibrio fischeri toxicity of ionic liquids: Green solvents for the future. Toxicol Res 1, 2012, 186-195, http://dx.doi.org/10.1039/C2TX20020A .

170.* Roy K, Mitra I, Ojha PK, Kar S, Das RN, Kabir H, Introduction of rm2(rank) metric incorporating rank-order predictions as an additional tool for validation of QSAR/ QSPR models. Chemom Intell Lab Sys 118, 2012, 200-210, http://dx.doi.org/10.1016/j.chemolab.2012.06.004 .

169.* Roy K, Das RN, QSPR with extended topochemical atom (ETA) indices. 4. Modeling aqueous solubility of drug like molecules and agrochemicals following OECD guidelines. Struc Chem 24, 2013, 303-331, http://dx.doi.org/10.1007/s11224-012-0080-5 .

168.* Kar S, Deeb O, Roy K, Development of classification and regression based QSAR models to predict rodent carcinogenic potency using oral slope factor. Ecotox Environ Saf 82, 2012, 85-95, http://dx.doi.org/10.1016/j.ecoenv.2012.05.013

167.* Mitra I, Roy K, Electrotopological state atom (E-state) Index in Drug Design, QSAR, Property Prediction and Toxicity Assessment. Curr Comp Aid Drug Des 8, 2012, 135-158, http://www.benthamdirect.org/pages/content.php?CAD/2012/00000008/00000002/D0007AD.SGM .

166.* Mitra I, Roy K, On the Use of the Metric rm2 as an Effective Tool for Validation of QSAR Models in Computational Drug Design and Predictive Toxicology. Mini Rev Med Chem 12, 2012, 491-504, http://www.benthamdirect.org/pages/content.php?MRMC/2012/00000012/00000006/0006N.SGM .

165.*  Mitra I, Saha A, Roy K, 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, J Mol Model 18, 2012, 3951-3967, http://dx.doi.org/10.1007/s00894-012-1392-5 .

164.* Roy K, Kabir H, QSPR with extended topochemical atom (ETA) indices. Modeling of critical micelle concentration of non-ionic surfactants. Chem Engg Sci 73, 2012, 86-98, http://dx.doi.org/10.1016/j.ces.2012.01.005   .

163.* Roy K, Mitra I, Kar S, Ojha PK, Das RN, Kabir H, Comparative studies on some metrics for external validation of QSPR models. J Chem Inf Model, 52, 2012, 396-408, http://pubs.acs.org/doi/abs/10.1021/ci200520g .

162.* Kar S, Roy K, 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, 87, 2012, 339-355, http://dx.doi.org/10.1016/j.chemosphere.2011.12.019 .

161.* Kar S, Roy K, Risk Assessment for Ecotoxicity of Pharmaceuticals - An Emerging Issue. Expert Opin Drug Saf 11, 2012, 235-274, http://dx.doi.org/10.1517/14740338.2012.644272 .

160.* Roy K, Das RN, 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 QSAR Environ Res 23, 2012, 125-140, http://dx.doi.org/10.1080/1062936X.2011.645872 .

159.* Ojha PK, Roy K, Comparative QSARs for antimalarial endochins: Importance of descriptor-thinning and noise reduction prior to feature selection. Chemom Intell Lab Sys 109, 2011, 146-161, http://dx.doi.org/10.1016/j.chemolab.2011.08.007 .

158.* Mitra I, Saha A, Roy K, Development of multiple QSAR models for consensus predictions and unified mechanistic interpretations of free radical scavenging activity of chromone derivatives. J Mol Model 18, 2012, 1819-1840, http://dx.doi.org/10.1007/s00894-011-1198-x  .

157.*Roy K, Mitra I, On various metrics used for validation of predictive QSAR models with applications in virtual screening and focused library design. Comb Chem High Throughput Screen, 14, 2011, 450-474, [Invited Review Article], http://www.ncbi.nlm.nih.gov/pubmed/21521150, http://www.benthamdirect.org/pages/content.php?CCHTS/2011/00000014/00000006/0003A.SGM 

156.* Ojha PK, Roy K, Exploring QSAR, Pharmacophore Mapping and Docking Studies and Virtual Library Generation for Cycloguanil Derivatives as PfDHFR-TS Inhibitors. Medicinal Chemistry, 7, 2011, 173-199, http://www.benthamdirect.org/pages/content.php?MC/2011/00000007/00000003/D0004C.SGM

155.* Ojha PK, Mitra I, Das R, Roy K, Further exploring rm2 metrics for validation of QSPR models. Chemom Intell Lab Syst 107, 2011, 194-205, http://dx.doi.org/10.1016/j.chemolab.2011.03.011

154. Kar S, Roy K, Development and validation of a robust QSAR model for prediction of carcinogenicity of drugs. Indian J Biochem Biophys 48, 2011, 111-122, http://nopr.niscair.res.in/bitstream/123456789/11614/1/IJBB%2048%282%29%20111-122.pdf  .

153. Kar S, Roy K, Predictive toxicology using QSAR: A perspective. J Indian Chem Soc 87, 2010, 1455-1515, http://indianchemsoc.org/journals/dec10.pdf .

152.* Roy K, Das R N, On some novel extended topochemical atom (ETA) parameters for effective encoding of chemical information and modeling of fundamental physicochemical properties. SAR QSAR Environ Res 22, 2011, 451-472, http://dx.doi.org/10.1080/1062936X.2011.569900

151.* Ojha P K, Roy K, Exploring molecular docking and QSAR studies of plasmepsin-II inhibitor di-tertiary amines as potential antimalarial compounds. Molecular Simulation 37, 2011, 779-803, http://dx.doi.org/10.1080/08927022.2010.548384   

150.* Mitra I, Saha A, Roy K, Chemometric QSAR modeling and in silico design of antioxidant NO donor phenols. Scientia Pharmaceutica 79, 2011, 31-57,  http://dx.doi.org/10.3797/scipharm.1011-02 .

149.* Mitra I, Saha A, Roy K, QSPR of antioxidant phenolic compounds using quantum chemical descriptors. Molecular Simulation 37, 2011, 394-413, http://dx.doi.org/10.1080/08927022.2010.543980 .

148.* Prankishore D, Balakumar C, Raghuram Rao A, Roy PP, Roy K, 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 A3 receptor subtype. Bioorg Med Chem Lett  21, 2011, 930-935,  http://dx.doi.org/10.1016/j.bmcl.2010.11.094 .

147.* Mitra I, Saha A, Roy K, Chemometric modeling of free radical scavenging activity of flavone derivatives. Eur J Med Chem 45, 2010, 5071-5079, http://dx.doi.org/10.1016/j.ejmech.2010.08.016 .

146.* Roy K, Das RN, QSTR with extended topochemical atom (ETA) indices. 14. QSAR modeling of toxicity of aromatic aldehydes to Tetrahymena pyriformis. J Hazard Mater 183, 2010, 913-922, http://dx.doi.org/10.1016/j.jhazmat.2010.07.116 .

145.* Ojha PK, Roy K, Chemometric modeling, docking and in silico design of triazolopyrimidine based dihydroorotate dehydrogenase inhibitors as antimalarials. Eur J Med Chem 45, 2010, 4645-4656, http://dx.doi.org/10.1016/j.ejmech.2010.07.034 .

144.* Roy K, Kar S, First report on interspecies quantitative correlation of ecotoxicity of pharmaceuticals. Chemosphere, 81, 2010, 738-747, http://dx.doi.org/10.1016/j.chemosphere.2010.07.019 .

143.* Roy K, Ghosh G, Exploring QSARs with Extended Topochemical Atom (ETA) Indices for Modeling Chemical and Drug Toxicity. Current Pharm Des, 16, 2010, 2625-2639, http://www.bentham.org/cpd/contabs/cpd16-24.html, http://www.benthamdirect.org/pages/b_viewarticle.php?3161953  .

142.* Mitra I, Saha A, Roy K, Exploring quantitative structure-activity relationship (QSAR) studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants. Molecular Simulation 36, 2010, 1067-1079, http://dx.doi.org/10.1080/08927022.2010.503326 .

141.* Roy K, Ojha PK, Advances in quantitative structure-activity relationship models of antimalarials. Expert Opin Drug Discov 5, 2010, 751-778, http://dx.doi.org/10.1517/17460441.2010.497812  .

140.* Roy PP, Roy K, Molecular docking and QSAR studies of aromatase inhibitor androstenedione derivatives. J Pharm Pharmacol, 62, 2010, 1717-1728, http://dx.doi.org/10.1111/j.2042-7158.2010.01154.x  .

139.* Ojha PK, Roy K, Chemometric modelling of antimalarial activity of aryltriazolylhydroxamates. Molecular Simulation, 36, 2010, 939-952, http://dx.doi.org/10.1080/08927022.2010.492835  .

138.* Roy PP, Roy K, Pharmacophore mapping, molecular docking and QSAR studies of structurally diverse compounds as CYP2B6 Inhibitors. Molecular Simulation, 36, 2010, 887-905, http://dx.doi.org/10.1080/08927022.2010.492834 .

137.*  Ray S, Roy PP, Sengupta C, Roy K, Exploring QSAR of hydroxyphenylureas as antioxidants using physicochemical and electrotopological state (E-State) atom parameters. Molecular Simulation, 36, 2010, 484–492, http://dx.doi.org/10.1080/08927021003664058 .

136.* Roy PP, Roy K, Docking and 3D-QSAR studies of diverse classes of human aromatase (CYP19) inhibitors. J Mol Model, 16, 2010, 1597-1616, http://dx.doi.org/10.1007/s00894-010-0667-y .

135.* Mitra I, Saha A, Roy K, Pharmacophore mapping of arylamino substituted benzo[b]thiophenes as free radical scavengers. J Mol Model, 16, 2010, 1585-1596, http://dx.doi.org/10.1007/s00894-010-0661-4 .

134.* Begum NA, Roy N, Laskar RA, Roy K, Mosquito larvicidal studies of some chalcone analogues and their derived products: structure - activity relationship analysis. Med Chem Res, 20, 2011, 184-191, http://dx.doi.org/10.1007/s00044-010-9305-6 .

133.* Kar S, Harding AP, Roy K, Popelier P, QSAR with Quantum Topological Molecular Similarity Indices: Toxicity of Aromatic Aldehydes to Tetrahymena pyriformis. SAR QSAR Environ Res, 21, 2010, 149 - 168, http://www.informaworld.com/10.1080/10629360903568697  .

132.* Kar S, Roy K, QSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors. J Hazard Mater, 177, 2010, 344-351, http://dx.doi.org/10.1016/j.jhazmat.2009.12.038.

131.* Roy PP, Roy K, Classical and 3D-QSAR studies of cytochrome 17 inhibitor imidazole substituted biphenyls. Molecular Simulation, 36, 2010, 311-325, http://dx.doi.org/10.1080/08927020903426493 ..

130.* Mitra I, Roy PP, Kar S, Ojha P, Roy K, On further application of rm2 as a metric for validation of QSAR models. J Chemometrics, 24, 2010, 22-33, http://dx.doi.org/10.1002/cem.1268 .

129.* Roy K, Paul S, Docking and 3D-QSAR studies of acetohydroxy acid synthase inhibitor sulfonylurea derivatives. J Mol Model, 16, 2010, 951-964, http://dx.doi.org/10.1007/s00894-009-0596-9 .

128.* Roy K, Mitra I, Advances in QSAR models of antioxidants. Expert Opin Drug Discov, 4, 2009, 1157 – 1175, http://dx.doi.org/10.1517/17460440903307409 .

127.* Roy K, Mitra I, Saha A, Molecular shape analysis of antioxidant and squalene synthase inhibitory activities of aromatic tetrahydro-1,4-oxazine derivatives. Chem Biol Drug Des, 74, 2009, 507-516,  http://dx.doi.org/10.1111/j.1747-0285.2009.00888.x .

126.*  Roy K, Ghosh G, QSTR with extended topochemical atom (ETA) indices. 12. QSAR for the toxicity of diverse aromatic compounds to Tetrahymena pyriformis using chemometric tools. Chemosphere, 77, 2009, 999-1009, http://dx.doi.org/10.1016/j.chemosphere.2009.07.072 .

125.* Roy K, Roy PP, QSAR of cytochrome inhibitors. Expert Opin Drug Metabol Toxicol, 5, 2009, 1245-1266,  http://dx.doi.org/10.1517/17425250903158940 .

124.* Roy PP, Roy K, Exploring QSAR for CYP11B2 binding affinity and CYP11B2/CYP11B1 selectivity of diverse functional compounds using GFA and G/PLS techniques. J Enz Inhib Med Chem, 25, 2010, 354-369, http://dx.doi.org/10.3109/14756360903179476  .

123.* Roy K, Paul S, Docking and 3D QSAR studies of protoporphyrinogen oxidase inhibitor 3H-pyrazolo[3,4-d][1,2,3]triazin-4-one derivatives. J Mol Model, 16, 2010, 137-153, http://dx.doi.org/10.1007/s00894-009-0528-8 .

122.* Roy K, Ghosh G, QSTR with extended topochemical atom (ETA) Indices. 13. Modeling of hERG K+ channel blocking activity of diverse functional drugs using different chemometric tools. Molecular Simulation, 15, 2009, 1256-1268, http://dx.doi.org/10.1080/08927020903015379 .

121.* Roy PP, Paul S, Mitra I, Roy K, On two novel parameters for validation of predictive QSAR models. Molecules, 14, 2009, 1660-1701, http://dx.doi.org/10.3390/molecules14051660 .

120.* Mitra I, Roy K, Saha A, QSAR of anti-lipid peroxidative activity of substituted benzodioxoles using chemometric tools. J Comput Chem, 30, 2009,  2712-2722, http://dx.doi.org/10.1002/jcc.21298 .

119.* Mitra I, Saha A, Roy K, QSAR modeling of antioxidant activities of hydroxybenzalacetones  using quantum chemical, physicochemical and spatial descriptors. Chem Biol Drug Des, 73, 2009, 526-536, http://dx.doi.org/10.1111/j.1747-0285.2009.00801.x .

118.*  Roy P P & Roy K, QSAR studies of CYP2D6 inhibitor aryloxypropanolamines using 2D and 3D descriptors. Chem Biol Drug Des, 73, 2009, 442-455, http://dx.doi.org/10.1111/j.1747-0285.2009.00791.x .

117.* Roy K, Ghosh G, QSTR with extended topochemical atom (ETA) indices. 11. Comparative QSAR of acute NSAID cytotoxicity in rat hepatocytes using chemometric tools. Molecular Simulation, 35, 2009, 648-659, http://dx.doi.org/10.1080/08927020902744664 .

116.* Roy K & Roy PP, Comparative chemometric modeling of cytochrome 3A4 inhibitory activity of structurally diverse compounds using stepwise MLR, FA-MLR, PLS, GFA, G/PLS and ANN techniques. Eur J Med Chem, 44, 2009, 2913-2922, http://dx.doi.org/10.1016/j.ejmech.2008.12.004 .

115.* Roy K & Paul S, Exploring 2D and 3D QSARs of 2,4-diphenyl-1,3-oxazolines for ovicidal activity against Tetranychus urticae. QSAR Comb Sci, 28, 2009, 406-425, http://dx.doi.org/10.1002/qsar.200810130 .

114.* Roy K & Roy PP, Exploring QSAR and QAAR for Inhibitors of Cytochrome P450 2A6 and 2A5 Enzymes Using GFA and G/PLS Techniques. Eur J Med Chem, 44, 2009, 1941-1951, http://dx.doi.org/10.1016/j.ejmech.2008.11.010 .

113.* Roy K & Roy PP, Comparative QSAR studies of CYP1A2 inhibitor flavonoids using 2D and 3D descriptors. Chem Biol Drug Des, 72, 2008, 370-382, http://dx.doi.org/10.1111/j.1747-0285.2008.00717.x .

112.* Roy K & Ghosh G, QSTR with Extended Topochemical Atom (ETA) Indices. 10. Modeling of Toxicity of Organic Chemicals to Humans Using Different Chemometric Tools. Chem Biol Drug Des, 72, 2008, 383-394, http://dx.doi.org/10.1111/j.1747-0285.2008.00712.x .

111.* Roy K & Popelier P, Predictive QSPR modeling of acidic dissociation constant (pKa) of phenols in different solvents, J Phys Org Chem, 22, 2009, 186-196, http://dx.doi.org/10.1002/poc.1447 .

110.* Mandal A S & Roy K, Predictive QSAR modeling of HIV reverse transcriptase inhibitor TIBO derivatives. Eur J Med Chem, 44, 2009, 1509-1524, http://dx.doi.org/10.1016/j.ejmech.2008.07.020 .

109. Ray S, De K, Sengupta C & Roy K, QSAR study of lipid peroxidation-inhibition potential of some phenolic antioxidants. Indian J Biochem Biophys, 45, 2008, 198-205.

108.* Roy K & Popelier P L A, Exploring Predictive QSAR Models Using Quantum Topological Molecular Similarity (QTMS) Descriptors for Toxicity of Nitroaromatics to Saccharomyces cerevisiae. QSAR Comb Sci, 27, 2008, 1006-1012, http://dx.doi.org/10.1002/qsar.200810028.

107.* Roy K & Popelier P L A, Exploring predictive QSAR models for hepatocyte toxicity of phenols using QTMS descriptors. Bioorg Med Chem Lett, 18, 2008, 2604–2609, http://dx.doi.org/10.1016/j.bmcl.2008.03.035 .

106.* Roy K & Roy P P, Exploring QSARs for Binding Affinity of Azoles with CYP2B and CYP3A Enzymes Using GFA and G⁄PLS Techniques. Chem Biol Drug Des, 71, 2008, 464-473, http://dx.doi.org/10.1111/j.1747-0285.2008.00658.x .

105.* Roy K & Mandal A S, Predictive QSAR modeling of CCR5 antagonist piperidine derivatives using chemometric tools. J Enz Inh Med Chem, 24, 2009, 205-223, http://dx.doi.org/10.1080/14756360802051297  .

104.* Ray S, Sengupta C & Roy K, QSAR modeling for lipid peroxidation inhibition potential of flavonoids using topological and structural parameters. Central Eur J Chem, 6, 2008, 267-276, http://dx.doi.org/10.2478/s11532-008-0014-7 .

103.*Roy K, Mandal A S, Development of linear and nonlinear predictive QSAR models and their external validation using molecular similarity principle for anti-HIV indolyl aryl sulfones. J Enz Inh Med Chem, 23, 2008, 980-995, http://dx.doi.org/10.1080/14756360701811379 .

102.* Roy K, On some aspects of validation of predictive QSAR models. Expert Opin Drug Discov, 2, 2007, 1567-1577, http://dx.doi.org/10.1517/17460441.2.12.1567 .

101.* Ray S, Sengupta C, Roy K, QSAR modeling of antiradical and antioxidant activities of flavonoids using electrotopological state atom (E-State) parameters. Central Eur J Chem, 5, 2007, 1094-1113, http://dx.doi.org/10.2478/s11532-007-0047-3

100* Roy P P, Leonard J T & Roy K, Exploring the impact of the size of training sets for the development of predictive QSAR models. Chemom Intell Lab Sys, 90, 2008, 31-42, http://dx.doi.org/10.1016/j.chemolab.2007.07.004 .

99. Ray S, Roy K & Sengupta C, Evaluation of Protective Effects of Water Extract of Spirulina platensis (blue green algae) on Cisplatin-Induced Lipid Peroxidation. Indian J Pharm Sci, 69, 2007, 378-383. http://www.ijpsonline.com/article.asp?issn=0250-474X;year=2007;volume=69;issue=3;spage=378-383.

98.* Roy K & Ghosh G, 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, 70, 2007, 1-12. http://dx.doi.org/10.1016/j.chemosphere.2007.07.037

97. Ray S, Roy K & Sengupta C, In vitro evaluation of antiperoxidative potential of water extract of Spirulina platensis (blue green algae) on cyclophosphamide-induced lipid peroxidation. Indian J Pharm Sci, 69, 2007, 190-196. http://www.ijpsonline.com/article.asp?issn=0250-474X;year=2007;volume=69;issue=2;spage=190;epage=196;aulast=Ray;type=0 

96.* De K, Roy K & Sengupta C, Inhibition of lipid peroxidation induced by hydroxyprogesterone caproate by some conventional antioxidants in goat liver homogenates. Acta Pol Pharm, 64, 2007, 201-210.

95.* Chakraborty S, Roy K & Sengupta C, Exploring effects of different nonsteroidal anti-inflammatory drugs on lipid peroxidation. Part II. 4-HNE profile. Acta Pol Pharm, 64, 2007, 211-216.

94.* Roy P P & Roy K, On some aspects of variable selection for partial least squares regression models. QSAR Comb Sci, 27, 2008, 302-313, http://dx.doi.org/10.1002/qsar.200710043   .

93. Chakraborty S, Sengupta C & Roy K, Comparative QSAR modeling of COX-2 inhibitor  1,2-diarylimidazoles using E-state and physicochemical parameters. Indian J Biochem Biophys, 44, 2007, 169-175.

92. Roy K and Dalai M K, Exploring QSAR of peripheral benzodiazepine receptor binding affinity of N,N-dialkyl-2-phenylindol-3-yl-glyoxylamides using physico-chemical descriptors. Indian J Biochem Biophys, 44, 2007, 114-121. http://www.niscair.res.in/ScienceCommunication/ResearchJournals/rejour/ijbb/ijbb2k7/ijbb_april07.asp#a8

91.* Leonard J T and Roy K, Comparative Classical QSAR Modeling of Anti-HIV Thiocarbamates. QSAR Comb Sci, 26, 2007, 980-990, http://dx.doi.org/10.1002/qsar.200630140 .

90.* Leonard J T and Roy K, Exploring molecular shape analysis of styrylquinoline derivatives as HIV-1 integrase inhibitors. Eur J Med Chem, 43, 2008, 81-92, http://dx.doi.org/10.1016/j.ejmech.2007.02.021 .

89. Dalai M K, Leonard J T and Roy K, Exploring QSAR of peripheral benzodiazepine receptor binding affinity of 2-phenylpyrazolo[1,5-a]pyrimidin-3-yl-acetamides using topological and physicochemical descriptors. Indian J Chem, 45B, 2006, 2497-2505.

88.* Roy K, Sanyal I and Ghosh G, QSPR of n-Octanol/Water Partition Coefficient of Nonionic Organic Compounds Using Extended Topochemical Atom (ETA) Indices. QSAR Comb Sci, 25, 2006, 629-646, http://dx.doi.org/10.1002/qsar.200610112 .

87.* Roy K, Sanyal I and Roy P P, QSPR of the Bioconcentration Factors of Nonionic Organic Compounds in Fish using Extended Topochemical Atom (ETA) Indices. SAR QSAR Environ Res, 17, 2006, 563-582. http://dx.doi.org/10.1080/10629360601033499 .

86.* Roy K, Toropov A and Raska I Jr, QSAR modeling of peripheral versus central benzodiazepine receptor binding affinity of 2-phenylimidazo[1,2-a]pyridineacetamides using optimal descriptors calculated with SMILES. QSAR Comb Sci, 26, 2007, 460-468, http://dx.doi.org/10.1002/qsar.200630072 .

85.* Roy K, Ecotoxicological modeling and risk assessment using chemometric tools. Mol Divers, 10, 2006, 93-94. http://dx.doi.org/10.1007/s11030-006-9025-5 .

84.* Leonard J T & Roy K, Comparative QSAR modeling of CCR5 receptor binding affinity of substituted 1-(3,3-diphenylpropyl)-piperidinyl amides and ureas. Bioorg Med Chem Lett, 16, 2006, 4467-4474.  doi:10.1016/j.bmcl.2006.06.031 . [Bioorganic and Medicinal Chemistry Letters Most Cited Paper 2006-2009 Award from Elsevier, The Netherlands]

83. Ray S, Roy K & Sengupta C, Cisplatin-induced lipid peroxidation and its inhibition with ascorbic acid. Indian J Pharm Sci, 68, 2006, 199-204. http://www.ijpsonline.com/article.asp?issn=0250-474X;year=2006;volume=68;issue=2;spage=199;epage=204;aulast=Ray;type=0 .

82. Dalai M K, Leonard J T & Roy K, Exploring selectivity requirements for peripheral versus central benzodiazepine receptor binding affinity: QSAR modeling of 2-phenylimidazo[1,2-a]pyridine acetamides using topological and physicochemical descriptors. Indian J Biochem Biophys, 43, 2006, 105-118.

81.* De K, Roy K, Sengupta C, Evaluation of ascorbic acid, probucol and alpha-tocopherol as suppressor of dexamethasone induced lipid peroxidation. Acta Pol Pharm, 62, 2005, 257-264.

80.* Roy K & Ghosh G, QSTR with extended topochemical atom (ETA) indices. 8. QSAR for the inhibition of substituted phenols on germination rate of Cucumis sativus using chemometric tools. QSAR Comb Sci, 25, 2006, 846-859. http://dx.doi.org/10.1002/qsar.200510211 .

79. Roy K & Saha A, QSPR with TAU Indices: Part 5. Liquid Heat Capacity of Diverse Functional Organic Compounds. J Indian Chem Soc, 83, 2006, 351-355.

78. Roy K & Leonard J T, Topological QSAR modeling of cytotoxicity data of anti-HIV 5-phenyl-1-phenylaminoimodiazole derivatives using GFA, G/PLS, FA and PCRA techniques. Indian J Chem, 45A, 2006, 126-137.

77.* Leonard J T and Roy K, The HIV Entry Inhibitors Revisited. Curr Med Chem, 13, 2006, 911-934. http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=pubmed&dopt=Abstract&list_uids=16611075&query_hl=6&itool=pubmed_docsum

76.* Roy K and Sanyal I., QSTR with Extended Topochemical Atom Indices. 7.QSAR of Substituted Benzenes to Saccharomyces cerevisiae. QSAR Comb Sci, 25, 2006, 359-371. http://dx.doi.org/10.1002/qsar.200530172 .

75.* Roy K and Ghosh G, QSTR with extended topochemical atom (ETA) indices. VI. Acute toxicity of benzene derivatives to tadpoles (Rana japonica).  J. Mol. Model, 12,  2006, 306-316, http://dx.doi.org/10.1007/s00894-005-0033-7 .

74.* Leonard J T and Roy K, On selection of training and test sets for the development of predictive QSAR models. QSAR Comb Sci, 25, 2006, 235-251, http://dx.doi.org/10.1002/qsar.200510161 .

73. Roy K & Saha A, QSPR with TAU indices: Molar refractivity of diverse functional acyclic compounds. Indian J Chem, 44B, 2005, 1693-1707. http://nopr.niscair.res.in/bitstream/123456789/9155/1/IJCB%2044B%288%29%201693-1707.pdf

72.* Leonard J T & Roy K, QSAR by LFER model of HIV protease inhibitor mannitol derivatives using FA-MLR, PCRA and PLS techniques, Bioorg Med Chem, 14, 2005, 1039-1046,  http://dx.doi.org/10.1016/j.bmc.2005.09.022  . [Bioorganic and Medicinal Chemistry Most Cited Paper 2006-2009 Award from Elsevier, The Netherlands]

71.*Roy K & Lenard J T, QSAR Analyses of 3-(4-Benzylpiperidin-1-yl)-N-phenylpropylamine Derivatives as Potent CCR5 Antagonists. J Chem Inf Model, 45, 2005, 1352-1368, http://dx.doi.org/10.1021/ci050205x .

70.* Bhattacharya P & Roy K, QSAR of Adenosine A3 Receptor Antagonist 1,2,4-Triazolo[4,3-a]quinoxalin-1-one Derivatives Using Chemometric Tools Bioorg Med. Chem Lett., 15, 2005, 3737-3743. http://dx.doi.org/10.1016/j.bmcl.2005.05.051 .

69. Chakraborty S, Sengupta C & Roy K, Exploring selectivity requirements for COX-2 versus COX-1 binding of 2-(5-Phenyl-pyrazol-1-yl)-5-methanesulfonylpyridines using topological and physico-chemical parameters, Indian J Biochem Biophys 42, 2005, 106-112.

68.* Roy K, Leonard J T, Classical QSAR Modeling of Anti-HIV 2,3-Diaryl-1,3-thiazolidin-4-ones, QSAR Comb Sci 24, 2005, 579-592. http://dx.doi.org/10.1002/qsar.200430901

67.* Roy K & Leonard J T, 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. Bioorg Med Chem 13, 2005, 2967-2973. doi:10.1016/j.bmc.2005.02.003

66.* Mukherjee S, Saha A & Roy K, QSAR of Estrogen Receptor Modulators: Exploring Selectivity Requirements for ERa versus ERb Binding of Tetrahydroisoquinoline Derivatives Using E-State and Physicochemical Parameters. Bioorg Med. Chem. Letters, 15,  2005, 957-961. http://dx.doi.org/10.1016/j.bmcl.2004.12.048

65.* Bhattacharya P, Leonard J T & Roy K, Exploring 3D-QSAR of thiazole and thiadiazole derivatives as potent and selective human adenosine A3 receptor antagonists. J Mol Model 11, 2005, 516-524. http://dx.doi.org/10.1007/s00894-005-0273-6

64.* Roy K, Topological Descriptors in Drug Design and Modeling Studies. (Guest Editorial).  Mol Divers, 8, 2004, 321-323. http://dx.doi.org/10.1023/B:MODI.0000047519.35591.b7

63.* Bhattacharya P, Leonard J T & Roy K, Exploring QSAR of thiazole and thiadiazole derivatives as potent and selective human adenosine A3 receptor antagonists using FA and GFA techniques. Bioorg Med. Chem., 13, 2005, 1159-1165. http://dx.doi.org/10.1016/j.bmc.2004.11.022

62.* Roy K & Ghosh G, QSTR with Extended Topochemical Atom Indices. Part 5. Modeling of the Acute Toxicity of Phenylsulfonyl Carboxylates to Vibrio fischeri Using Genetic Function Approximation. Bioorg Med. Chem., 13, 2005, 1185-1194. http://dx.doi.org/10.1016/j.bmc.2004.11.014

61.* Roy K & Toropov A A, QSPR modeling of water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants. J Mol Model, 11, 2005, 89-96.  http://dx.doi.org/10.1007/s00894-004-0224-7 

60.* Roy K & Ghosh G, 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 Comb Sci, 23, 2004, 526-535. http://dx.doi.org/10.1002/qsar.200430891   http://www3.interscience.wiley.com/cgi-bin/abstract/109627641/ABSTRACT

59.* Chakraborty S, Dev Bhuti P, Ray S, Sengupta C & Roy K, A study on ceftriaxone-induced lipid peroxidation using 4-hydroxy-2-nonenal as model marker. Acta Pol Pharm, 62, 2005, 141-143. http://www.ncbi.nlm.nih.gov/entrez/query.fcgicmd=Retrieve&db=pubmed&dopt=Abstract&list_uids=16161356&query_hl=1

58.* Ray S, Sengupta C & Roy K, Evaluation of ascorbic acid as suppressor of cyclophosphamide induced lipid peroxidation using common laboratory markers. Acta Pol Pharm, 62, 2005, 145-152. http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=pubmed&dopt=Abstract&list_uids=16161357&query_hl=1

57.* Leonard J T & Roy K, QSAR Modeling of Anti-HIV Activities of Alkenyldiarylmethanes Using Topological and Physicochemical Descriptors. Drug Des Discov, 18, 2003, 165-180.

56. Roy K & Saha A, QSPR with TAU Indices: Boiling Points of Sulfides and Thiols. Indian J Chem, 43A, 2004, 1369-1376.

55.* Leonard J T, Roy K, Classical QSAR Modeling of CCR5 Receptor Binding Affinity of Substituted Benzylpyrazoles. QSAR Comb Sci, 23, 2004, 387-398. http://dx.doi.org/10.1002/qsar.200430871   

54.* Chakraborty S, Sengupta C, Roy K, Exploring QSAR with E-state index: Selectivity Requirements for COX-2 versus COX-1 Binding of Terphenyl Methyl Sulfones and Sulfonamides. Bioorg Med Chem Lett, 14, 2004, 4665-4670. http://dx.doi.org/10.1016/j.bmcl.2004.06.095

53.* Roy K, Leonard J T, Sengupta A, QSAR of adenosine receptor antagonists. 3. Exploring physicochemical requirements for selective binding of 1,2,4-triazolo[5,1-i]purine derivatives with human adenosine A3 receptor subtype. Bioorg Med. Chem Lett., 14, 2004, 3705-3709. http://dx.doi.org/10.1016/j.bmcl.2004.05.007

52.* Sengupta C, Leonard J T, Roy K, Exploring QSAR of melatonin receptor ligand benzofuran derivatives using E-state index. Bioorg Med. Chem Lett., 14, 2004, 3435-3439. http://dx.doi.org/10.1016/j.bmcl.2004.04.073

51.* De K, Roy K, Saha A, Sengupta A, Exploring effects of different antioxidants on dexamethasone-induced lipid peroxidation using common laboratory markers. Acta Pol Pharm, 61, 2004, 77-86. http://www.ncbi.nlm.nih.gov/entrez/query.fcgicmd=Retrieve&db=pubmed&dopt=Abstract&list_uids=15259862

50.* De K, Sengupta C, Roy K, QSAR of globulin binding affinity of corticosteroids using AM1 calculations. Bioorg Med Chem 12, 2004, 3323-3332. http://dx.doi.org/10.1016/j.bmc.2004.03.055

49.* Roy K & Ghosh G, QSTR with Extended Topochemical Atom Indices. 3. Toxicity of Nitrobenzenes to Tetrahymena pyriformis. QSAR Comb Sci, 23, 2004, 99-108.  http://dx.doi.org/10.1002/qsar.200330864 .

48.* Roy K & Ghosh G, QSTR with Extended Topochemical Atom Indices. 2. Fish Toxicity of Substituted Benzenes. J. Chem. Inf. Comput. Sci., 44, 2004, 559-567. http://dx.doi.org/10.1021/ci0342066 .

47.* Toropov A A & Roy K, QSPR Modeling of Lipid-Water partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants. J. Chem. Inf. Comput. Sci., 44,  2004, 179-186. http://dx.doi.org/10.1021/ci034200g .

46.* Roy K & Leonard J T, QSAR Modeling of HIV-1 Reverse Transcriptase Inhibitor 2-Amino-6-arylsulfonylbenzonitriles and Congeners Using Molecular Connectivity and E-State Parameters. Bioorg Med Chem, 12, 2004, 745-754. http://dx.doi.org/10.1016/j.bmc.2003.11.009 . [Received Bioorganic and Medicinal Chemistry Most Cited Paper 2003-2006 and 2004-2007 Awards from Elsevier, Oxford, UK]

45.* Leonard, J T & Roy K, Classical QSAR Modeling of HIV-1 Reverse Transcriptase Inhibitor 2-Amino-6-arylsulfonylbenzonitriles and Congeners. QSAR Comb Sci, 23, 2004, 23-35. http://dx.doi.org/10.1002/qsar.200330845 .  

44. Roy K, Chakraborty S, Ghosh C C & Saha A, QSPR with TAU Indices: Molar Thermochemical Properties of Diverse Functional Acyclic Compounds, J Indian Chem Soc, 81, 2004, 115-125.

43.* Roy K & Ghosh G, Introduction of Extended Topochemical Atom (ETA) Indices in the Valence Electron Mobile (VEM) Environment as Tools for QSAR/QSPR Studies, Internet Electron J Mol Des, 2, 2003, 599-620, http://www.biochempress.com .

42.* Roy K, Chakraborty S & Saha A, Exploring Selectivity Requirements for COX-2 vs. COX-1 binding of 3,4-diaryloxazolones using E-state index, Bioorg. Med. Chem. Lett., 13, 2003, 3753-3757, doi:10.1016/j.bmcl.2003.07.002 .

41.* Roy K & Saha A, QSPR with TAU Indices: Water Solubility of Diverse Functional Acyclic Compounds. Internet Electron J Mol Des, 2, 2003, 475-491, http://www.biochempress.com .

40.* Roy K & Saha A, Comparative QSPR Studies with Molecular Connectivity, Molecular Negentropy and TAU Indices. Part I : Molecular Thermochemical Properties of Diverse Functional Acyclic Compounds, J. Mol. Model. 9, 2003, 259-270. http://dx.doi.org/10.1007/s00894-003-0135-z  .

39.* Roy K, QSAR of Adenosine Receptor Antagonists II: Exploring Physicochemical Requirements for Selective Binding of 2-Arylpyrazolo[3,4-c]quinoline Derivatives with Adenosine A1 and A3 Receptor Subtypes. QSAR Comb Sci, 22, 2003, 614-621. http://dx.doi.org/10.1002/qsar.200330821 .

38.* Roy K & Saha A, Comparative QSPR Studies with Molecular Connectivity, Molecular Negentropy and TAU Indices. Part II: Lipid-Water Partition Coefficient of Diverse Functional Acyclic Compounds. Internet Electron J Mol Des, 2, 2003, 288-305, http://www.biochempress.com .

37. Roy K, De A U & Sengupta C, QSAR of Peripheral Benzodiazepine Receptor Ligand 2-Phenylimidazo[1,2-a]pyridine Derivatives with Physicochemical Parameters. Indian J Biochem Biophys, 40, 2003, 203-208.

36. Roy K, QSAR of adenosine receptor antagonists I : Exploration of receptor interaction sites of 1,2-dihydro-2-phenyl-1,2,4-triazolo[4,3-a]quinoxaline-1-one derivatives using AM1 calculations. Indian J Chem, 42B, 2003, 1485-1496.

35. Saha A, Roy K, De K & Sengupta C, Effect of Norgestrel on Blood-Lipid Constituents in Relation to its Biological Activity, Indian J Pharm Sci, 65(2), 2003, 171.

34.* Roy K, Saha A, De K & Sengupta C, Evaluation of probucol as suppressor of ceftizoxime induced lipid peroxidation. Acta Pol Pharm, 59, 2002, 231-234. http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=12230252&dopt=Abstract

33.* Mallick S, Roy K, Chakraborty A & Saha S, Mechanism of in vitro release kinetics of flurbiprofen loaded ethylcellulose micropellets. Acta Pol Pharm, 59, 2002, 193. http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=12230246&dopt=Abstract

32.* Roy K, De A U & Sengupta C, QSAR with Electrotopological State Atom Index : Human Factor Xa Inhibitor N2-aroylanthranilamides. Drug Des Discov, 18, 2002, 33-41.

31.* Roy K, De A U & Sengupta C, QSAR of Human Factor Xa Inhibitor N2-aroylanthranilamides Using Principal Component Factor Analysis. Drug Des Discov, 18, 2002, 23-31. http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=12375629&dopt=Abstract

30. Saha A, Roy K, De K & Sengupta C, QSAR with Electrotopological State Atom Index : Part IV. - Receptor Binding Affinity of Progestagens. Indian J Chem, 41B, 2002, 1268-1275.

29.* Saha A, Roy K, De K & Sengupta C, Effect of Desogestrel on Blood-Lipid in Relation to Its Biological Activities. Acta Pol Pharm - Drug Res, 59, 2002, 65-69. http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=12026116&dopt=Abstract

28. De K, Roy K, Saha A & Sengupta C, QSAR with electrotopological state atom index. Part V. Anti-inflammatory activity of 7 -halogenocorticosteroids and their derivatives. J. Indian Chem. Soc., 79, 2002, 513-519.

27.* De K, Roy K, Saha A & Sengupta C, Evaluation of alpha-tocopherol, probucol and ascorbic acid as suppressors of digoxin induced lipid peroxidation. Acta Pol. Pharm. - Drug Res., 58(5), 2001, 391-400. http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=11876447&dopt=Abstract

26.* Roy K, De A U & Sengupta C, QSAR of Antimalarial Cyclic Peroxy Ketals II : Exploration of Pharmacophoric Site Using AM1 Calculations. Quant Struct-Act Relat, 20(4), 2001, 319-326. http://dx.doi.org/10.1002/1521-3838(200111)20:4<319::AID-QSAR319>3.0.CO;2-M . http://www3.interscience.wiley.com/cgi-bin/abstract/88013338/START

25. De K, Roy K, Saha A & Sengupta C, Hydrocortisone-induced lipid peroxidation and its inhibition with various antioxidants. Indian J Pharm Sci, 63, 2001, 379.

24. Saha A, Roy K, De K & Sengupta C, Effect of contraceptive estradiol on blood-lipid. Indian J Pharm Sci, 63, 2001, 317.

23. Roy K, Sengupta C & De A U, Theoretical aspects of Rational Drug Design --- An overview. J Sci Ind Res, 60, 2001, 699.

22.* Roy K, Pal D K, De A U & Sengupta C, Drug Design and Discovery, QSAR of Matrix Metalloproteinase Inhibitor N-[(substituted phenyl)sulfonyl]-N-4-nitrobenzylglycine Hydroxamates Using LFER Model. Drug Design and Discovery, 17, 2001, 315-323. http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=11765134&dopt=Abstract

21. Roy K, QSAR of matrix metalloproteinase inhibitor (S)-3-methyl-2-(substituted biphenyl-4- sulfonylamino)butyric acids using principal component factor analysis. Indian J Chem, 40B, 2001, 688-697.

20. Roy K, Pal D K, Saha A & Sengupta C, QSAR with electrotopological state atom index : Part II. Antimalarial activity of dihydroqinghaosu derivatives. Indian J Chem, 40B, 2001, 587-595.

19. Roy K, Pal D K, Ghosh C C, De A U & Sengupta C, QSAR by Fujita-Ban approach of antileukemic 1-[(3-(dialkylamino)propyl)amino]-4-methyl-5H-pyrido[4,3-b]benzo[e] indoles and –benzo[g]indoles. Indian J Chem, 40B, 2001, 209.

18. * Roy K, Pal D K, De A U & Sengupta C, QSAR of antineoplastics IV : Hansch analysis of N-(7-indolyl)benzenesulfonamides against KB human nasopharynx carcinoma, colon 38 murine adenocarcinoma and P388 murine leukemia cell lines. Drug Design and Discovery, 17, 2001, 199-206.

17.* Roy K, Pal D K & Sengupta C, QSAR of antineoplastics V : Exploration of Receptor Interaction Sites of Antitumor N-(7-Indolyl)benzenesulfonamides Targeting G1 Phase Using Electrotopological State Atom Index. Drug Design and Discovery, 17, 2001, 207-218. http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=11469751&dopt=Abstract

16. Roy K, Pal D K, De A U & Sengupta C, Comparative QSAR studies with molecular negentropy, molecular connectivity, STIMS and TAU indices. Part II : General anaesthetic activity of aliphatic hydrocarbons, halocarbons and ethers Indian J Chem, 40B, 2001, 129-135.

15. Saha A, Roy K, De K & Sengupta C, QSAR with electrotopological state atom index. Part 3. Receptor binding affinity of estrogens and non-steroidal estrogen analogs. J Indian Chem Soc, 78(2), 2001, 92.

14.* Roy K, Saha A, De K & Sengupta C, Ceftriaxone induced lipid peroxidation and its inhibition with various antioxidants : Part II. Evaluation of glutathione and probucol as antioxidants. Acta Polonie Pharmaceutica - Drug Research, 57(5), 2000, 385-390. http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=11126031&dopt=Abstract

13.* Roy K, Pal D K & Sengupta C, Hansch analysis of antimalarial cyclic peroxy ketals with physicochemical and electrotopological parameters. Drug Design and Discovery, 17(2), 2000, 183.

12.* Saha A, Roy K, De K & Sengupta C, Effects of oral contraceptive norethindrone on blood-lipid and lipid peroxidation parameters. Acta Polonie Pharmaceutica - Drug Research, 57(6), 2000, 441-447. http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=11243250&dopt=Abstract

11. Roy K, Pal D K & Sengupta C, Hansch analysis of Hansch analysis of antitumor 4 -(arylamino)-4-desoxypodophyllotoxins and their 4/-demethyl analogs, J Indian Chem Soc, 77(9), 2000, 428-432.

10. Roy K, De A U & Sengupta C, Evaluation of glutathione and ascorbic acid as suppressors of drug-induced lipid peroxidation. Indian J Exp Biol, 38, 2000, 580-586. http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=11116529&dopt=Abstract

9. De K, Roy K, Saha A & Sengupta C, Studies on protective effects of glutathione and tocopherol on norethindrone induced lipid peroxidation. Indian J Pharm Sci, 62(5), 2000, 343-346.

8. Saha A, Roy K, De K & Sengupta C, Effects of allylestranol in relation to its biological activity. Indian J Pharm Sci, 62(2), 2000, 115-118.

7. Roy K, Saha A, Chakraborty S & Sengupta C, Effects of Ceftizoxime, Ceftriaxone and Acyclovir on Goat Whole Blood Phospholipids in Relation to Their Therapeutic Activities. Indian J Pharm Sci, 62(1), 2000, 46-50.

6. Roy K, Pal D K, De A U & Sengupta C, Hansch Analysis of Anticancer Activities of C2-modified Paclitaxel Analogs against Human Ovarian Carcinoma 1A9, Human Colon Carcinoma HCT116 and Human Burkitt Lymphoma CA46 Cell Lines. Indian J Chem, 38B, 1999, 1194-1202.

5. Roy K, De A U & Sengupta C, QSAR with electrotopological state atom index : Antiadrenergic activity of N,N-dimethyl-2-bromo-2-phenylethylamines. Indian J Chem, 38B, 1999, 942-949.

4. Roy K, Pal D K, De A U & Sengupta C, Comparative QSAR with molecular negentropy, molecular connectivity, STIMS and TAU indices : Part I. Tadpole narcosis of diverse functional acyclic compounds.Indian J Chem, 38B, 1999, 664-671.

3. Roy K, De A U & Sengupta C, Ceftriaxone induced lipid peroxidation and its inhibition with various antioxidants. Indian J Pharm Sci, 61(2), 1999, 76-80.

2. Roy K, Rudra S, De A U & Sengupta C, Evaluation of ascorbic acid as inhibitor of lipid peroxidation induced by cefotaxime sodium and metoprolol. Indian J Pharm Sci, 61(1), 1999, 44-47.

1. Roy K, Rudra S, De A U & Sengupta C, In vitro studies on effects of cefotaxime sodium and metoprolol tartrate on goat whole blood phospholipids. Indian J Pharm Sci, 60(3), 1998, 153-157.