3D QSAR in Drug Design

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:

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.

`... 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)