3D QSAR in Drug Design

Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series, 3D QSAR in Drug Design. Theory, Methods and Applications, published in 1993. The aim of that early book was to contribute to the understanding and the further application of CoMFA and related approaches and to facilitate the appropriate use of these methods. Since then, hundreds of papers have appeared using the quickly developing techniques of both 3D QSAR and computational sciences to study a broad variety of biological problems. Again the editor(s) felt that the time had come to solicit reviews on published and new viewpoints to document the state of the art of 3D QSAR in its broadest definition and to provide visions of where new techniques will emerge or new appli- tions may be found. The intention is not only to highlight new ideas but also to show the shortcomings, inaccuracies, and abuses of the methods. We hope this book will enable others to separate trivial from visionary approaches and me-too methodology from in- vative techniques. These concerns guided our choice of contributors. To our delight, our call for papers elicited a great many manuscripts.

Autorentext
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.

Zusammenfassung
`... 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)

Inhalt
3D QSAR Methodology CoMFA and Related Approaches.- 3D QSAR: Current State, Scope, and Limitations.- Recent Progress in CoMFA Methodology and Related Techniques.- Improving the Predictive Quality of CoMFA Models.- Cross-Validated R2 Guided Region Selection for CoMFA Studies.- GOLPE-Guided Region Selection.- Comparative Molecular Similarity Indices Analysis: CoMSIA.- Alternative Partial Least-Squares (PLS) Algorithms.- Receptor Models and Other 3D QSAR Approaches.- Receptor Surface Models.- Pseudoreceptor Modelling in Drug Design: Applications of Yak and PrGen.- Genetically Evolved Receptor Models (GERM) as a 3D QSAR Tool.- 3D QSAR of Flexible Molecules Using Tensor Representation.- Comparative Molecular Moment Analysis (CoMMA).- 3D QSAR Applications.- The CoMFA Steroids as a Benchmark Dataset for Development of 3D QSAR Methods.- Molecular Similarity Characterization Using CoMFA.- Building a Bridge between G-Protein-Coupled Receptor Modelling, Protein Crystallography and 3D QSAR Studies for Ligand Design.- A Critical Review of Recent CoMFA Applications.