Recent Advances in QSAR Studies Methods and Applications
Recent Advances in QSAR Studies: Methods and Applications presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part of this volume is handbook-esque and consists of a comprehensive review of QSAR methodology writte
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CHALLENGES AND ADVANCES IN COMPUTATIONAL CHEMISTRY AND PHYSICS Volume 8
Series Editor:
JERZY LESZCZYNSKI Department of Chemistry, Jackson State University, U.S.A.
For further volumes: http://www.springer.com/series/6918
Recent Advances in QSAR Studies Methods and Applications
Edited by
Tomasz Puzyn University of Gda´nsk, Gda´nsk, Poland
Jerzy Leszczynski Jackson State University, Jackson, MS, USA
Mark T.D. Cronin Liverpool John Moores University, Liverpool, UK
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Editors Dr. Tomasz Puzyn Laboratory of Environmental Chemometrics Faculty of Chemistry University of Gda´nsk ul. Sobieskiego 18/19 80-952 Gda´nsk Poland [email protected]
Prof. Jerzy Leszczynski Interdisciplinary Nanotoxicity Center Department of Chemistry Jackson State University 1325 Lynch St Jackson, MS 39217-0510 USA [email protected]
Dr. Mark T. D. Cronin School of Pharmacy and Chemistry Liverpool John Moores University Byrom Street Liverpool L3 3AF England [email protected]
ISBN 978-1-4020-9782-9 e-ISBN 978-1-4020-9783-6 DOI 10.1007/978-1-4020-9783-6 Springer Dordrecht Heidelberg London New York Library of Congress Control Number: 2009930952 © Springer Science+Business Media B.V. 2010 No part of this work may be reproduced, stored in a retrieval system, or transmitted in any form or by any means, electronic, mechanical, photocopying, microfilming, recording or otherwise, without written permission from the Publisher, with the exception of any material supplied specifically for the purpose of being entered and executed on a computer system, for exclusive use by the purchaser of the work. Printed on acid-free paper Springer is part of Springer Science+Business Media (www.springer.com)
PREFACE
Since the inception of this volume, the world’s financial climate has radically changed. The emphasis has shifted from booming economies and economic growth to the reality of recession and diminishing outlook. With economic downturn comes opportunity, in all areas of chemistry from research and development through to product registration and risk assessment, replacements are being sought for costly time-consuming processes. Leading amongst the replacements are models with true predictive capability. Of these computational models are preferred. This volume addresses a broad need within various areas of the “chemical industries”, from pharmaceuticals and pesticides to personal products to provide computational methods to predict the effects, activities and properties of molecules. It addresses the use of models to design new molecules and assess their fate and effects both to the environment and to human health. There is an emphasis running throughout this volume to produce robust models suitable for purpose. The volume aims to allow the reader to find data and descriptors and develop, discover and utilise valid models. Gda´nsk, Poland Jackson, MS, USA Liverpool, UK May 2009
Tomasz Puzyn Jerzy Leszczynski Mark T.D. Cronin
CONTENTS
Part I Theory of QSAR
1
Quantitative Structure–Activity Relationships (QSARs) – Applications and Methodolo
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