Pharmacophores and Pharmacophore Searches, Volume 32

Description

This handbook is the first to address the practical aspects of this novel method. It provides a complete overview of the field and progresses from general considerations to real life scenarios in drug discovery research. Starting with an introductory historical overview, the authors move on to discuss ligand-based approaches, including 3D pharmacophores and 4D QSAR, as well as the concept and application of pseudoreceptors. The next section on structure-based approaches includes pharmcophores from ligand-protein complexes, FLIP and 3D protein-ligand binding interactions. The whole is rounded off with a complete section devoted to applications and examples, including modeling of ADME properties. With its critical evaluation of pharmacophore-based strategies, this book represents a valuable aid for project leaders and decision-makers in the pharmaceutical industry, as well as pharmacologists, and medicinal and chemists. Content: Chapter 1 Pharmacophores: Historical Perspective and Viewpoint from a Medicinal Chemist (pages 1–13): Camille G. WermuthChapter 2 Pharmacophore Model Generation Software Tools (pages 15–47): Konstantin Poptodorov, Tien Luu and Remy D. HoffmannChapter 3 Alignment?Free Pharmacophore Patterns – A Correlation?Vector Approach (pages 49–79): Steffen Renner, Uli Fechner and Gisbert SchneiderChapter 4 Feature Trees: Theory and Applications from Large?scale Virtual Screening to Data Analysis (pages 81–116): Matthias Rarey, Sally Hindle, Patrick Maa?, Gunther Metz, Christian Rummey and Marc ZimmermannChapter 5 Concept and Applications of Pseudoreceptors (pages 117–130): Klaus?Jurgen SchleiferChapter 6 Pharmacophores from Macromolecular Complexes with LigandScout (pages 131–150): Gerhard Wolber and Robert KosaraChapter 7 GRID?based Pharmacophore Models: Concept and Application Examples (pages 151–170): Francesco Ortuso, Stefano Alcaro and Thierry LangerChapter 8 “Hot Spot” Analysis of Protein?binding Sites as a Prerequisite for Structure?based Virtual Screening and Lead Optimization (pages 171–192): Ruth Brenk and Gerhard KlebeChapter 9 Application of Pharmacophore Fingerprints to Structure?Based Design and Data Mining (pages 193–206): Prabha Karnachi and Amit KulkarniChapter 10 SIFt: Analysis, Organization and Database Mining for Protein?Inhibitor Complexes. Application to Protein Kinase Inhibitors (pages 207–222): Juswinder Singh, Zhan Deng and Claudio ChuaquiChapter 11 Application of Structure?Based Alignment Methods for 3D QSAR Analyses (pages 223–249): Wolfgang SipplChapter 12 Application of Pharmacophore Models in Medicinal Chemistry (pages 251–282): Fabrizio Manetti, Maurizio Botta and Andrea TafiChapter 13 GPCR Anti?Target Modeling: Pharmacophore Models to Avoid GPCR?Mediated Side?Effects (pages 283–297): Thomas KlabundeChapter 14 Pharmacophores for Human ADME/Tox?Related Proteins (pages 299–324): Cheng Chang and Sean EkinsChapter 15 Are You Sure You Have a Good Model? (pages 325–364): Nicolas Triballeau, Hugues?Olivier Bertrand and Francine Acher