3D QSAR in Drug Design: Volume 3: Recent Advances
Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin
Springer Science & Business Media, Apr 30, 1998 - Medical - 353 pages
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.
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Recent Progress in CoMFA Methodology and Related Techniques
Improving the Predictive Quality of CoMFA Models 41
CrossValidated Guided Region Selection for CoMFA Studies
GOLPEGuided Region Selection
Alternative Partial Least Squares PLS Algorithms
Applications of Yak and PrGen 135
Genetically Evolved Receptor Models GERM as a 3D QSAR Tool
Other editions - View all
3D QSAR 3D QSAR methods 3D regions 3D structure agonists algorithm alignment rule amino acids analogs approach bacteriorhodopsin binding affinities bioactive conformation biological activity calculated charges Chem chemical Chemometrics CoMFA model CoMFA results CoMFA study comparative molecular field components compounds Comput.-Aided Mol computational CoMSIA conformation and alignment correlation cross-validation Cruciani dataset derived descriptors dihydrofolate reductase drug design electrostatic fields ESCOM field analysis CoMFA G protein-coupled receptors Geladi geometry GOLPE GPCRs grid spacing hydrogen-bond hydrophobic indices inhibitors interaction energies investigated Kubinyi lattice Leiden ligands matrix melatonin molecular field analysis molecular modeling molecular similarity molecules Netherlands obtained optimized orientation parameters partial least squares pharmacophore problem procedure properties protein protein-coupled receptors QSAR and molecular QSAR in drug QSAR studies receptor models receptor surface model regression residues shape statistical steric steric and electrostatic steroids Struct.-Act substituent SYBYL test set three-dimensional training set values variable selection vector