Exploring QSARs with Extended Topochemical Atom (ETA) indices for modeling chemical and drug toxicity

Current Pharmaceutical Design
Kunal Roy, Gopinath Ghosh

Abstract

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 predicti...Continue Reading

Citations

Nov 26, 2013·Journal of Theoretical Biology·Severo Vázquez-PrietoFlorencio M Ubeira
Jul 16, 2014·BioMed Research International·Manisha GoyalAbhinav Grover
Feb 20, 2018·SAR and QSAR in Environmental Research·P De, K Roy
Sep 22, 2020·Journal of Biomolecular Structure & Dynamics·Priyanka DeKunal Roy
Jan 3, 2021·Journal of Hazardous Materials·Mainak Chatterjee, Kunal Roy

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