3D QSAR in Drug Design: Volume 3: Recent Advances

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Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin
Springer Science & Business Media, Apr 30, 1998 - Medical - 353 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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Recent Progress in CoMFA Methodology and Related Techniques
Improving the Predictive Quality of CoMFA Models 41
CrossValidated Guided Region Selection for CoMFA Studies
GOLPEGuided Region Selection
Alternative Partial Least Squares PLS Algorithms
Applications of Yak and PrGen 135
Genetically Evolved Receptor Models GERM as a 3D QSAR Tool

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About the author (1998)

Hugo Kubinyi studied chemistry in Vienna, Austria. After his Ph.D. thesis at the Max Planck Institute of Biochemistry in Munich he continued as a PostDoc at the German Cancer Research Centre in Heidelberg. In 1966 he joined Knoll AG, later a subsidiary of BASF AG, and in 1985 he moved to BASF AG. Since 1987, until his retirement in summer 2001, he was responsible for the Molecular Modelling, Protein Crystallography and Drug Design group of BASF, since early 1998 also for Combinatorial Chemistry in the Life Sciences.
He is Professor of Pharmaceutical Chemistry at the University of Heidelberg, former Chair of The QSAR and Modelling Society, and IUPAC Fellow. From his scientific work resulted five books on QSAR, 3D QSAR, and Drug
Design (the German book "Wirkstoffdesign" received the 1999 Book Award of the FCI, Association of Chemical Industry) and about 90 publications.
He is a member of several Scientific Advisory Boards, coeditor of the Wiley-VCH book series "Methods and Principles in Medicinal Chemistry," and member of the Editorial Boards of several scientific journals.
Gerhard MA1/4ller graduated in Organic Chemistry from the University of Frankfurt/Main (Germany) and received his PhD in 1992 at the Technical University of Munich. After two years in the Medicinal Chemistry department of Glaxo Verona (Italy), he joined the central research facility of the Bayer AG, Leverkusen. From 1998 onwards he was project manager of a target family approach in medicinal chemistry. From 2001 to 2003 he headed the chemistry section of Organon's Lead Discovery Unit in Oss (The Netherlands). Since summer 2003, Gerhard MA1/4ller is the chief scientific officer of the Munich-basedbiotech company Axxima Pharmaceuticals AG.

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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