Pharmacophores and Pharmacophore Searches, Volume 32
Raimund Mannhold, Hugo Kubinyi, Gerd Folkers(eds.)
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.
Chapter 1 Pharmacophores: Historical Perspective and Viewpoint from a Medicinal Chemist (pages 1–13): Camille G. Wermuth
Chapter 2 Pharmacophore Model Generation Software Tools (pages 15–47): Konstantin Poptodorov, Tien Luu and Remy D. Hoffmann
Chapter 3 Alignment?Free Pharmacophore Patterns – A Correlation?Vector Approach (pages 49–79): Steffen Renner, Uli Fechner and Gisbert Schneider
Chapter 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 Zimmermann
Chapter 5 Concept and Applications of Pseudoreceptors (pages 117–130): Klaus?Jurgen Schleifer
Chapter 6 Pharmacophores from Macromolecular Complexes with LigandScout (pages 131–150): Gerhard Wolber and Robert Kosara
Chapter 7 GRID?based Pharmacophore Models: Concept and Application Examples (pages 151–170): Francesco Ortuso, Stefano Alcaro and Thierry Langer
Chapter 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 Klebe
Chapter 9 Application of Pharmacophore Fingerprints to Structure?Based Design and Data Mining (pages 193–206): Prabha Karnachi and Amit Kulkarni
Chapter 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 Chuaqui
Chapter 11 Application of Structure?Based Alignment Methods for 3D QSAR Analyses (pages 223–249): Wolfgang Sippl
Chapter 12 Application of Pharmacophore Models in Medicinal Chemistry (pages 251–282): Fabrizio Manetti, Maurizio Botta and Andrea Tafi
Chapter 13 GPCR Anti?Target Modeling: Pharmacophore Models to Avoid GPCR?Mediated Side?Effects (pages 283–297): Thomas Klabunde
Chapter 14 Pharmacophores for Human ADME/Tox?Related Proteins (pages 299–324): Cheng Chang and Sean Ekins
Chapter 15 Are You Sure You Have a Good Model? (pages 325–364): Nicolas Triballeau, Hugues?Olivier Bertrand and Francine Acher
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. Wermuth
Chapter 2 Pharmacophore Model Generation Software Tools (pages 15–47): Konstantin Poptodorov, Tien Luu and Remy D. Hoffmann
Chapter 3 Alignment?Free Pharmacophore Patterns – A Correlation?Vector Approach (pages 49–79): Steffen Renner, Uli Fechner and Gisbert Schneider
Chapter 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 Zimmermann
Chapter 5 Concept and Applications of Pseudoreceptors (pages 117–130): Klaus?Jurgen Schleifer
Chapter 6 Pharmacophores from Macromolecular Complexes with LigandScout (pages 131–150): Gerhard Wolber and Robert Kosara
Chapter 7 GRID?based Pharmacophore Models: Concept and Application Examples (pages 151–170): Francesco Ortuso, Stefano Alcaro and Thierry Langer
Chapter 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 Klebe
Chapter 9 Application of Pharmacophore Fingerprints to Structure?Based Design and Data Mining (pages 193–206): Prabha Karnachi and Amit Kulkarni
Chapter 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 Chuaqui
Chapter 11 Application of Structure?Based Alignment Methods for 3D QSAR Analyses (pages 223–249): Wolfgang Sippl
Chapter 12 Application of Pharmacophore Models in Medicinal Chemistry (pages 251–282): Fabrizio Manetti, Maurizio Botta and Andrea Tafi
Chapter 13 GPCR Anti?Target Modeling: Pharmacophore Models to Avoid GPCR?Mediated Side?Effects (pages 283–297): Thomas Klabunde
Chapter 14 Pharmacophores for Human ADME/Tox?Related Proteins (pages 299–324): Cheng Chang and Sean Ekins
Chapter 15 Are You Sure You Have a Good Model? (pages 325–364): Nicolas Triballeau, Hugues?Olivier Bertrand and Francine Acher
Категории:
Година:
2006
Издателство:
Wiley-VCH Verlag GmbH & Co. KGaA
Език:
english
Страници:
387
ISBN 10:
3527609164
ISBN 13:
9783527609161
Серия:
Methods and Principles in Medicinal Chemistry
Файл:
PDF, 4.75 MB
IPFS:
,
english, 2006