3D QSAR in Drug Design: Volume 1: Theory Methods and Applications

Front Cover
Hugo Kubinyi
Springer Science & Business Media, Dec 31, 1993 - Science - 759 pages
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.
 

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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
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