Prof. Kunal Roy ,   PhD

Professor, Drug Theoretics and Cheminformatics Laboratory

Department of Pharmaceutical Technology

Jadavpur University

Kolkata 700 032 (INDIA)

E-mail : kunalroy_in@yahoo.com , kroy@pharma.jdvu.ac.in

URL : http://sites.google.com/site/kunalroyindia/ , http://www.jaduniv.edu.in/profile.php?uid=550   

& Visiting Scientist, 

IRCCS - Istituto di Ricerche Farmacologiche Mario Negri, 

Via La Masa, 19 - 20156 Milano, Italy

Formerly, Marie Curie International Incoming Fellow and Commonwealth Academic Staff Fellow, University of Manchester, UK

Co-Editor-in-Chief, Molecular Diversity (Springer) (http://www.springeronline.com/journal/11030/) [Impact Factor 2.229 (2017)]

Editor-in-Chief, International Journal of Quantitative Structure-Property Relationships (IJQSPR), http://www.igi-global.com/journal/international-journal-quantitative-structure-property/126552                                                                  

Member of the Editorial Advisory Board: 

(1) European Journal of Medicinal Chemistry (Elsevier, http://www.elsevier.com/locate/ejmech/) [Impact Factor 4.816 (2017)]


(2)  Journal of Molecular Graphics and Modelling (Elsevier, http://www.journals.elsevier.com/journal-of-molecular-graphics-and-modelling)  [Impact factor 1.885 (2017)]

(3) Computational and Structural Biotechnology Journal (Elsevier,

https://www.journals.elsevier.com/computational-and-structural-biotechnology-journal ) [Impact Factor 4.148 (2017)]


(3)  Chemical Biology and Drug Design (Wiley, http://onlinelibrary.wiley.com/journal/10.1111/(ISSN)1747-0285

 [Impact Factor 2.328 (2017)]


(4) Expert Opinion on Drug Discovery (Informa, http://informahealthcare.com/loi/edc ) 

[Impact Factor 4.692 (2017)]


(5) Letters in Drug Design and   Discovery (Bentham, 

http://benthamscience.com/journal/index.php?journalID=lddd) [Impact Factor 0.924 (2017)]

(6) Current Computer-Aided Drug Design (Bentham,  http://benthamscience.com/journals/current-computer-aided-drug-design/  ) [Impact Factor 0.77 (2017)]



Guest Editor, Special Issue of Molecular Diversity (http://www.springeronline.com/journal/11030/
on "Topological Descriptors in Drug Design and Modeling Studies" [Vol. 8, No. 4, 2004]

Guest Editor, Special Issue of Molecular Diversity (http://www.springeronline.com/journal/11030/)  on "Ecotoxicological Modeling and Risk Assessment  Using Chemometric Tools" [Vol. 10, No. 2, 2006]


Recipient of 

Commonwealth Academic Staff Fellowship (2007),

            AICTE Career Award (2003-04),

DST Fast Track Scheme for Young Scientists (2005)

Bioorganic and Medicinal Chemistry Most Cited Paper 2003-2006, 2004-2007 and 2006-2009 Awards from Elsevier, The Netherlands.

Bioorganic and Medicinal Chemistry Letters Most Cited Paper 2006-2009 Award from Elsevier, The Netherlands.


Research area of interest: QSAR and Molecular Modeling

List of Publications: LINK  (click on the link)
Other Professional Activities

Reviewer of QSAR papers of different Journals: Bioorganic and Medicinal Chemistry Letters (Elsevier), Journal of Molecular Modeling (Springer), European Journal of Medicinal Chemistry (Elsevier), Journal of Chemical Information and Modeling (ACS), Chemical Biology and Drug Design (Blackwell-Wiley), Molecular Informatics (Wiley), SAR and QSAR in Environmental Research (Taylor and Francis) etc.


Announcements and Links:
The Extended Topochemical Atom (ETA) indices developed by the Drug Theoretics Laboratory, Department of Pharmaceutical Technology, Jadavpur University (https://sites.google.com/site/etaindexinqsar/) are now available for computation in PaDEL-Descriptor, an open source software of NUS, Singapore (http://padel.nus.edu.sg/software/padeldescriptor/).

MLR model development and validation: http://aptsoftware.co.in/DTCMLRWeb/  

QSAR model development tools: http://dtclab.webs.com/software-tools

We are a Partner of the nanoBRIDGES project (http://nanobridges.eu/); Our contributions:  
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, 28, 2014, 600-606, http://dx.doi.org/10.1016/j.tiv.2013.12.018
Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: A mechanistic QSTR approach. Ecotox Environ Saf, 107, 2014, 162-169, http://dx.doi.org/10.1016/j.ecoenv.2014.05.026
Kar S, Gajewicz A, Roy K, Leszczynski J, Puzyn T, Extrapolating between toxicity endpoints of metal oxide nanoparticles: Predicting toxicity to Escherichia coli and human keratinocyte cell line (HaCaT) with Nano-QTTR. Ecotox Environ Saf, 126, 2016, 238-244, http://dx.doi.org/10.1016/j.ecoenv.2015.12.033 .

NEW : Free QSAR tools downloadable from  http://teqip.jdvu.ac.in/QSAR_Tools/               

Featured Publications
          Roy K, Kar S, Ambure P, On a simple approach for determining applicability domain of QSAR models Chemom Intell Lab Sys, 145, 2015, 22-29, http://dx.doi.org/10.1016/j.chemolab.2015.04.013
   Roy K, Das RN, Ambure P, Aher RB, Be aware of error measures. Further studies on validation of predictive QSAR models. Chemom Intell Lab Sys, 152, 2016, 18-33, http://dx.doi.org/10.1016/j.chemolab.2016.01.008     

Last updated on July 06, 2018

                                                            Mail me to kunalroy_in@yahoo.com



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