3D QSAR in Drug Design: Volume 1: Theory Methods and Applications (Google eBook)

Front Cover
Hugo Kubinyi
Springer Science & Business Media, Dec 31, 1993 - Science - 759 pages
1 Review
Progress in medicinal chemistry and in drug design depends on our ability to understand the interactions of drugs with their biological targets. Classical QSAR studies describe biological activity in terms of physicochemical properties of substituents in certain positions of the drug molecules.
The purpose of this book is twofold: On the one hand, both the novice and the experienced user will be introduced to the theory and application of 3D QSAR analyses, and on the other, a comprehensive overview of the scope and limitations of these methods is given. The detailed discussion of the present state of the art should enable scientists to further develop and improve these powerful new tools.
The greater part of the book is dedicated to the theoretical background of 3D QSAR and to a discussion of CoMFA applications. In addition, various other 3D QSAR approaches and some CoMFA-related methods are described in detail. Thus, the book should be valuable for medicinal, agricultural and theoretical chemists, biochemists and biologists, as well as for other scientists interested in drug design. Its content, starting at a very elementary level and proceeding to the latest methodological results, the strengths and limitations of 3D QSAR approaches, makes the book also appropriate as a text for teaching and for graduate student courses.
  

What people are saying - Write a review

User Review - Flag as inappropriate

send

Contents

An Introduction
3
DrugReceptor Interactions
13
Generation and Use in 3D Searching
41
BindingSite Modeling of Unknown Receptors
80
Pharmacophore Identification
117
ComputerAssisted Pharmacophore Identification
137
Molecular Similarity
150
Structural Alignment of Molecules
173
ThreeDimensional Receptor Modelling Using Distance Geometry and Voronoi Polyhedra
409
The Hypothetical ActiveSite Lattice
431
The Developing Practice of Comparative Molecular Field Analysis
443
Molecular Interaction Fields
486
Hydrophobic Fields
506
PLS Partial LeastSquares Projections to Latent Structures
523
Variable Selection in PLS Analysis
551
Series Design
567

Molecular Superposition for Rational Drug Design
200
Multiple Binding Modes
226
QSAR and Molecular Graphics
257
Advances in Molecular Shape Analysis
276
MTD and Hyperstructure Approaches
307
Binding Site Models
320
Minireceptors and Pseudoreceptors
336
Molecular Modelling of G ProteinCoupled Receptors
355
Steroid Receptor Models
373
Ligand Design
386
Scope and Limitations
583
Comparison of Classical and 3D QSAR
619
A Case Study
643
Applications of CoMFA and Related 3D QSAR Approaches
661
CoMFADerived Substituent Descriptors for StructureProperty Correlations
697
Recommendations for CoMFA Studies and 3D QSAR Publications
711
Practical Problems in PLS Analyses
717
Author Index
731
Subject Index
733
Copyright

Common terms and phrases

References to this book

All Book Search results »

About the author (1993)

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.

Bibliographic information