Quantitative structure-activity relationships (QSARs): A few validation methods and software tools developed at the DTC laboratory
Kunal Roy · Zenodo (CERN European Organization for Nuclear Research) · 2018
Drug Theoretics and Cheminformatics (DTC) Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata-700 032, India E-mail: [email protected] Fax: 91-33-28371078 Manuscript received online 02 November 2018, accepted 26 November 2018 In this presentation, different quantitative structure-activity relationship (QSAR) modeling approaches and their use in drug design and ecotoxicological modeling are briefly stated. The aspects of feature selection, modeling algorithms and validation strategies are mentioned at an elementary level. Different novel strategies for improving statistical quality and predictive ability of QSAR models are also cursorily presented. Finally, four useful tools for QSAR model validation as developed by the Drug Theoretics and Cheminformatics (DTC) Laboratory of Jadavpur University are discussed. These tools are available for public use via http://teqip.jdvu.ac.in/QSAR_Tools/ and https://dtclab.webs.com/software-tools.