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Exploring QSARs with Extended Topochemical Atom (ETA) Indices for Modeling Chemical and Drug Toxicity

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Development of quantitative structure-activity relationships (QSARs) and quantitative structure-property relationships (QSPRs) has been practiced for prediction of various toxicities and other relevant properties of chemicals including drug candidates to minimize animal testing, cost and time associated with risk assessment and management processes. This communication reviews published reports of QSARs/QSPRs with Extended Topochemical Atom (ETA) indices for modeling chemical and drug induced toxicities and some physicochemical properties relevant to such toxicities. In each study, ETA models have been compared to those developed using various non-ETA models and it was found that the quality of the QSARs involving ETA parameters were comparable to those involving non-ETA parameters. ETA descriptors were also found to increase statistical quality of the models involving non-ETA parameters when used in combination. On the basis of the reported studies, it can be concluded that the ETA descriptors are sufficiently rich in chemical information to encode the structural features contributing to the toxicities and these indices may be used in combination with other topological and physicochemical descriptors for development of predictive QSAR models. Such models may be used for virtual screening and in silico prediction of toxicities, and if appropriately used, these may be proved helpful for regulatory decision support and decision making processes.
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Keywords: Acute NSAID Cytotoxicity; Adverse Drug Reactions; Bioconcentration Factors; Drug Toxicity; ETA; ETA Scheme; Extended Topochemical Atom (ETA); Genetic partial least squares; Multiple linear regression; Non-Ionic Organic Compounds; Nonspecific Toxicity; Partial least squares; Principal component regression analysis; QSAR; QSPR; QSTR; TAU; Topochemically arrived unique; Toxicity; VEM

Document Type: Research Article

Affiliations: Drug Theoretics and Cheminformatics Lab, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India.

Publication date: 01 August 2010

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  • Current Pharmaceutical Design publishes timely in-depth reviews covering all aspects of current research in rational drug design. Each issue is devoted to a single major therapeutic area. A Guest Editor who is an acknowledged authority in a therapeutic field has solicits for each issue comprehensive and timely reviews from leading researchers in the pharmaceutical industry and academia.

    Each thematic issue of Current Pharmaceutical Design covers all subject areas of major importance to modern drug design, including: medicinal chemistry, pharmacology, drug targets and disease mechanism.
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