3D QSAR in Drug Design: Ligand-Protein Interactions and Molecular Similarity

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Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin
Springer Science & Business Media, Apr 11, 2006 - Science - 417 pages
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Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series. 3D QSAR in Drug Design. Theory, Methods and Applications, published in 1993. The aim of that early book was to contribute to the understanding and the further application of CoMFA and related approaches and to facilitate the appropriate use of these methods. Since then, hundreds of papers have appeared using the quickly developing techniques of both 3D QSAR and computational sciences to study a broad variety of biological problems. Again the editor(s) felt that the time had come to solicit reviews on published and new viewpoints to document the state of the art of 3D QSAR in its broadest definition and to provide visions of where new techniques will emerge or new appli- tions may be found. The intention is not only to highlight new ideas but also to show the shortcomings, inaccuracies, and abuses of the methods. We hope this book will enable others to separate trivial from visionary approaches and me-too methodology from in- vative techniques. These concerns guided our choice of contributors. To our delight, our call for papers elicited a great many manuscripts.
 

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Contents

ents
38
A Tool for Drug Design
180
isosterism and Molecular Diversity 213
211
A Medicinal Chemists View
225
Methods Experimental Verification and
253
Use of Selforganizing Neural Networks in Drug Design 273
272
culation of Structural Similarity by the Alignment of Molecular
300
licit Calculation of 3D Molecular Similarity
321
rel Software Tools for Chemical Diversity
339
The WHIM Theory and QSAR Applications 355
354
A Novel Theoretical Descriptor for QSAR Studies
381
hor Index
399
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About the author (2006)

Hans-Dieter HAltje is director of the Institute of Pharmaceutical Chemistry at the Heinrich-Heine-UniversitAt DA1/4sseldorf (Germany) where he also holds the chair of Medicinal Chemistry. His main interest is the molecular mechanism of drug action.
Wolfgang Sippl is Professor of Pharmaceutical Chemistry at the Martin-Luther-University of Halle-Wittenberg (Germany). He is interested in 3D QSAR, molecular docking and molecular dynamics, and their applications in drug design and pharmacokinetics.
Didier Rognan leads the Drug Bioinformatics Group at the Laboratory for Molecular Pharmacochemistry in Illkirch (France). He is mainly interested in all aspects (method development, applications) of protein-based drug design and virtual screening.
Gerd Folkers is Professor of Pharmaceutical Chemistry at the ETH ZA1/4rich (Switzerland). The focus of his research is the molecular interation between drugs and their binding sites.

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