Physical Theoretical Chemistry

A Primer on QSAR/QSPR Modeling: Fundamental Concepts - download pdf or read online

By Kunal Roy,Supratik Kar,Rudra Narayan Das

ISBN-10: 3319172808

ISBN-13: 9783319172804

This short is going again to fundamentals and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that signify predictive versions derived from the applying 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 purposes reminiscent of danger review, toxicity prediction, estate prediction and regulatory judgements except drug discovery and lead optimization. The authors additionally current, purely, how QSARs and similar chemometric instruments are greatly curious about medicinal chemistry, environmental chemistry and agricultural chemistry for rating of capability compounds and prioritizing experiments. at the present, there's no regular or introductory booklet on hand that introduces this significant subject to scholars of chemistry and pharmacy. With this in brain, the authors have rigorously compiled this short with the intention to supply a radical and painless creation to the elemental recommendations of QSAR/QSPR modelling. The short is aimed toward beginner readers.

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A Primer on QSAR/QSPR Modeling: Fundamental Concepts (SpringerBriefs in Molecular Science) by Kunal Roy,Supratik Kar,Rudra Narayan Das

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