3D QSAR in Drug Design: Recent Advances - Three-Dimensional Quantitative Structure Activity Relationships Volume 2 also available as Volumes 9-11 (1997) and edition

Marc Notes: Includes index.; Electronic reproduction.; Palo Alto, Calif.: ebrary; 2006.; Available via World Wide Web.; Access may be limited to ebrary affiliated libraries. Description for Sales People: Title is also available as part of a set: 3D QSAR in Drug Design (978-0-7923-4792-7) Review Quotes: ... Volume 3 is a valuable resource text for scientists with a background or serious interest in 3D QSAR who are interested in CoMFA and related methodology. overall this 3 book series is a wonderful reference source for scientists interested 3D QSAR.' SIM News, 49:4 (1999) Table of Contents: Volume 2: Section 1: Ligand-Protein Interactions. Progress in Force Field Calculations of Molecular Interaction Fields and Intermolecular Interactions; T. Liljefors. Comparative Binding Energy Analysis; R. C. Wade, et al. Receptor-Based Prediction of Binding Affinities; T. I. Oprea, G. R. Marshall. A Priori Prediction of Ligand Affinity by Energy Minimization; M. K. Holloway. Rapid Estimation of Relative Binding Affinities of Enzyme Inhibitors; M. R. Reddy, et al. Binding Affinities and Non-Bonded Interaction Energies; R. M. A. Knegtel, P. D. J. Grootenhuis. Molecular Mechanics Calculations on Protein-Ligand Complexes; I. T. Weber, R. W. Harrison. Section 2: Quantum Chemical Models and Molecular Dynamics Simulations. Some Biological Applications of Semiempirical MO-Theory; B. Beck, T. Clark. Density-Functional Theory and Molecular Dynamics: A New Perspective for Simulations of Biological Systems; W. Andreoni. Density-Functional Theory Investigations of Enzyme-Substrate Interactions; P. Carloni, F. Alber. Molecular Dynamics Simulations: A Tool for Drug Design; D. Rognan. Section 3: Pharmacophore Modelling and Molecular Similarity. Bioisosterism and Molecular Diversity; R. D. Clark, et al. Similarity and Dissimilarity - A Medicinal Chemist's View; H. Kubinyi. Pharmacophore Modeling: Methods, Experimental Verification and Applications; A. K. Ghose, J. J. Wendoloski. The Use of Self-Organizing Neural Networks in Drug Design; S. Anzali, et al. Calculation of Structural Similarity by the Alignment of Molecular Electrostatic Potentials; D. A. Thorner, et al. Explicit Calculation of 3D Molecular Similarity; A. C. Good, W. G. Richards. Novel Software Tools for Chemical Similarity; R. S. Pearlman, K. M. Smith. New 3D Molecular Descriptors: The WHIM Theory and QSAR Applications; R. Todeschini, P. Gramatica. EVA &endash; A Novel Theoretical Descriptor for QSAR Studies; T. W. Heritage, et al. Volume 3: Section 1: 3D QSAR Methodology. CoMFA and Related Approaches. 3D QSAR: Current State, Scope, and Limitations; C. Martin. Recent Progress in CoMFA Methodology and Related Techniques; U. Norinder. Improving the Predictive Quality of CoMFA Models; T. Kroemer, et al. Cross-Validated R2 Guided Region Selection for CoMFA Studies; A. Tropsha, S. J. Cho. GOLPE-Guided Region Selection; G. Cruciani, et al. Comparative Molecular Similarity Indices Analysis - CoMSIA; G. Klebe. Alternative Partial Least Squares (PLS) Algorithms; F. Lindgren, S. Rannar. Section 2: Receptor Models and Other 3D QSAR Approaches. Receptor Surface Models; M. Hahn, D. Rogers. Pseudoreceptor Modeling in Drug Design: Applications of Yak and PrGen; M. Gurrath, et al. Genetically Evolved Receptor Models (GERM) as a 3D QSAR Tool; D. E. Walters. 3D QSAR of Flexible Molecules Using Tensor Representation; W. J. Dunn III, A. J. Hopfinger. Comparative Molecular Moment Analysis (CoMMA); B. D. Silverman, et al. Section 3: 3D QSAR Applications. The CoMFA Steroids as a Benchmark Data Set for Development of 3D QSAR Methods; E. A. Coats. Molecular Similarity Characterization Using CoMFA; T. Langer. Building a Bridge Between G-Protein-Coupled Receptor Modelling, Protein Crystallography, and 3D-QSAR Studies for Ligand Design; K. H. Kim. A Critical Review on Recent CoMFA Applications; K. H. Kim, et al. List of CoMFA References, 1993-1996; K. H. Kim. Publisher Marketing: Volumes 2 and 3 of the 3D QSAR in Drug Design series aim to review the progress being made since the publication of the first volume. Volume 2 Ligand-Protein Interactions and Molecular Similarity divides into three sections dealing with: ligand-protein interactions; quantum chemical models and molecular dynamics simulations; and pharmacophore modelling and molecular similarity, respectively.

Contributor Bio:  Folkers, Gerd 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. Contributor Bio:  Kubinyi, Hugo 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.