A Primer on QSAR/QSPR Modeling Fundamental Concepts
This brief goes back to basics and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that represent predictive models derived from the application of statistical tools correlating biological activity (including therapeutic
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Kunal Roy Supratik Kar Rudra Narayan Das
A Primer on QSAR/QSPR Modeling Fundamental Concepts 123
SpringerBriefs in Molecular Science
More information about this series at http://www.springer.com/series/8898
Kunal Roy Supratik Kar Rudra Narayan Das •
•
A Primer on QSAR/QSPR Modeling Fundamental Concepts
123
Kunal Roy Department of Pharmaceutical Technology Jadavpur University Kolkata India
Rudra Narayan Das Department of Pharmaceutical Technology Jadavpur University Kolkata India
Supratik Kar Department of Pharmaceutical Technology Jadavpur University Kolkata India
ISSN 2191-5407 ISSN 2191-5415 (electronic) SpringerBriefs in Molecular Science ISBN 978-3-319-17280-4 ISBN 978-3-319-17281-1 (eBook) DOI 10.1007/978-3-319-17281-1 Library of Congress Control Number: 2015936155 Springer Cham Heidelberg New York Dordrecht London © The Author(s) 2015 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 Springer International Publishing AG Switzerland is part of Springer Science+Business Media (www.springer.com)
Foreword
In our fast moving society, the use of the computer will become more and more extensive. The “material” things will be more and more supported by the “virtual” situations, which will facilitate our life. Science is the first actor in this direction, and thus of course, the use of computer methods affect all scientific sectors, within this “internal” dialogue between computer science and the other disciplines, looking for possible applications. The Nobel prize for Chemistry in 2013 recognized the formidable progress in chemistry related to the use of advanced, complex modelling approaches in chemistry. It is easy to imagine that the so-called QSAR/QSPR methods will increase their role. A few decades ago they were a subject of studies of a very restricted, but active group of scientists, who dedicated their time to anticipate some of the pillars of the QSAR/QSPR field. Today, QSAR/QSPR are mentioned not only by a close group of scient
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