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 houses of chemical substances (drugs/toxicants/environmental toxins) with descriptors consultant of molecular constitution and/or houses. It explains how the sub-discipline of Cheminformatics is used for plenty of purposes similar to hazard evaluation, toxicity prediction, estate prediction and regulatory judgements except drug discovery and lead optimization. The authors additionally current, merely, how QSARs and similar chemometric instruments are generally serious about medicinal chemistry, environmental chemistry and agricultural chemistry for rating of capability compounds and prioritizing experiments. at this time, there's no average or introductory e-book to be had that introduces this crucial subject to scholars of chemistry and pharmacy. With this in brain, the authors have rigorously compiled this short on the way to supply an intensive and painless advent to the elemental strategies of QSAR/QSPR modelling. The short is geared toward beginner readers.

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