3D Qsar in Drug Design: Recent Advances

ISBN-13: 9780792347910 / Angielski / Twarda / 1998 / 353 str.

Yvonne C. Martin; Gerd Folkers; Hugo Kubinyi

Opis

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.

Recenzje

`... 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)

Spis treści

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. Rännar. 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.

O autorze

Gerd Folkers is professor of pharmaceutical chemistry at the ETH Zürich since 1991. He studied pharmacy at the University of Bonn and earned his Ph.D. on structure-activity relationships of desapurines. He then moved to the University of Tübingen, where he completed his habilitation in pharmaceutical chemistry. During a stay with H.-D. Hoeltje in Bern, he studied new research methods in computer-aided molecular design and expanded this knowledge during other stays with T. Blundell at the Birkbeck College and E. Meyer at Texas A&M University.The focus of his research is the molecular interaction between drugs and their binding sites. Besides his work on the molecular mechanism of "conventional" nucleoside therapeutics against virus infections and cancer, his special interest has shifted to immuno-therapeutics.