Computer-Aided Drug Discovery

This detailed volume examines computer-aided drug discovery (CADD), a crucial component of modern drug discovery programs that is widely utilized to identity and optimize bioactive compounds for the development of new drugs. With a focus on the methods th

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Wei Zhang Editor

ComputerAided Drug Discovery

METHODS AND

IN

PHARMACOLOGY

TOXICOLOGY

Series Editor James Y. Kang Department of Medicine University of Louisville School of Medicine Prospect, Kentucky, USA

For further volumes: http://www.springer.com/series/7653

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Computer-Aided Drug Discovery Edited by

Wei Zhang Chemistry Department, Southern Research Institute, Birmingham, AL, USA

Editor Wei Zhang Chemistry Department Southern Research Institute Birmingham, AL, USA

ISSN 1557-2153 ISSN 1940-6053 (electronic) Methods in Pharmacology and Toxicology ISBN 978-1-4939-3519-2 ISBN 978-1-4939-3521-5 (eBook) DOI 10.1007/978-1-4939-3521-5 Library of Congress Control Number: 2016942864 # Springer Science+Business Media New York 2016 This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodology now known or hereafter developed. The use of general descriptive names, registered names, trademarks, service marks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. The publisher, the authors and the editors are safe to assume that the advice and information in this book are believed to be true and accurate at the date of publication. Neither the publisher nor the authors or the editors give a warranty, express or implied, with respect to the material contained herein or for any errors or omissions that may have been made. Printed on acid-free paper This Humana Press imprint is published by Springer Nature The registered company is Springer Science+Business Media LLC New York

Preface Computational technologies have been applied in drug discovery for decades and are gaining increasingly in popularity, implementation, and appreciation due to the recent advances in computational methodologies and the fast growth of low-cost high performance computing techniques. Computer-aided drug discovery (CADD) has become a crucial component of modern drug discovery programs and is widely utilized to identity and optimize bioactive compounds for the development of new drugs. The intent of this book is to provide a practical guide for solving drug discovery-related problems using computational techniques. CADD is a diverse discipline where various aspects of applied and basic research merge and stimulate each other. Computational strategies thus need to be frequently adjusted for different drug discovery purposes. A wide variety of computational approaches have been used in different stages of drug discovery and development, as well as in clinical studies. It is not possible to comprehensively cover such a broad field in one vol