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A Primer on QSAR/QSPR Modeling: Fundamental Concepts by Kunal Roy,Supratik Kar,Rudra Narayan Das

By Kunal Roy,Supratik Kar,Rudra Narayan Das

This short is going again to fundamentals and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that signify predictive versions derived from the appliance of statistical instruments correlating organic job (including healing and poisonous) and homes of chemical substances (drugs/toxicants/environmental pollution) with descriptors consultant of molecular constitution and/or homes. It explains how the sub-discipline of Cheminformatics is used for plenty of functions reminiscent of chance review, toxicity prediction, estate prediction and regulatory judgements except drug discovery and lead optimization. The authors additionally current, only, how QSARs and similar chemometric instruments are largely taken with medicinal chemistry, environmental chemistry and agricultural chemistry for score of strength compounds and prioritizing experiments. at this time, there is not any typical or introductory e-book on hand that introduces this crucial subject to scholars of chemistry and pharmacy. With this in brain, the authors have rigorously compiled this short that allows you to offer an intensive and painless advent to the elemental techniques of QSAR/QSPR modelling. The short is aimed toward beginner readers.

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