Quantitative Drug Design: A Critical Introduction

ISBN-13: 9780367384142 / Angielski / Miękka / 2019 / 292 str.

Yvonne C. Martin

Opis

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.

Spis treści

Overview of Quantitative Drug Design. Noncovalent Interactions in Biological Systems. Preparation of 3D Structures of Molecules for 3D QSAR. Calculating Physical Properties of Molecules. Biological Data. Form of Equations Relating Potency and Physical Properties. Statistical Basis of Regression and Partial Least-Squares Analysis. Strategy for the Statistical Evaluation of a Data Set of Related Molecules. Detailed Examples of QSAR Calculations on Erythromycin Esters. Case Studies. Methods to Approach Other Structure-Activity Problems.

O autorze

For more than forty years, Yvonne Connelly Martin worked in drug research at Abbott Laboratories. A long-time leader in computer-assisted drug design, she was a recipient of the Herman Skolnik award of the American Chemical Society in 2009 and the accomplishment award of the Society for Biomolecular Sciences in 2005. Dr. Martin is currently a member of the editorial advisory board and Perspectives editor of the Journal of Computer-Aided Molecular Design.