3D QSAR in Drug Design: Volume 2: Ligand-Protein Interactions and Molecular Similarity / Edition 1

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Volumes 2 and 3 of the 3D QSAR in Drug Design series aim to review the progress being made in CoMFA and other 3D QSAR approaches since the publication of the highly successful first volume about four years ago.
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.
Volume 3 (Recent Advances) is also divided into three sections, namely 3D QSAR Methodology: CoMFA and Related Approaches, Receptor Models and Other 3D QSAR Approaches, and 3D QSAR Applications.
More than seventy distinguished scientists have contributed nearly forty reviews of their work and related research to these two volumes which are of outstanding quality and timeliness. These works present an up-to-date coverage of the latest developments in all fields of 3D QSAR.

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Editorial Reviews

From the Publisher
'... 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)
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Product Details

  • ISBN-13: 9780792347903
  • Publisher: Springer Netherlands
  • Publication date: 4/30/1998
  • Series: Three-Dimensional Quantitative Structure Activity Relationships Series, #2
  • Edition description: Volume 2 also available as Volumes 9-11 (1997) and Volume 3 as Volumes 12-14 (1998) of PERSPECTIVES IN DRUG DISCOVERY AND DESIGN, 1998
  • Edition number: 1
  • Pages: 417
  • Product dimensions: 6.30 (w) x 9.10 (h) x 1.20 (d)

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. 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.

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