Quantitative Drug Design 'A Critical Introduction, Second Edition'

Applying quantitative structure-activity relationship (QSAR) techniques at a state-of-the-art level, this book describes how to transform ligand structure-activity relationships into models that predict the potency or activity/inactivity of new molecules. This edition contains a new chapter on methods that identify the 3D conformations to use for 3D QSAR and offers additional discussions on statistical topics, such as partial least squares and kNN potency prediction. Along with re-analyzing old data using newer methods, the expanded case studies explore molecular design based on 3D modeling and include comparisons of ligand- and structure-based models of biological potency.
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Medicinal & Pharmaceutical Chemistry
Physical Chemistry
Chemistry
Reference
Professional