3D QSAR in Drug Design

'... 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)

• 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 -- 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.