Content: Pharmacophores : historical perspective and viewpoint from a medicinal chemist / Camille G. Wermuth -- Pharmacophore model generation software tools / Konstantin Poptodorov, Tien Luu, Rémy D. Hoffmann -- Alignment-free pharmacophore patterns, a correlation-vector approach / Steffen Renner, Uli Fechner, Gisbert Schneider -- Feature trees : theory and applications from large-scale virtual screening to data analysis / Matthias Rarey, Sally Hindle, Patrick Maass, Günther Metz, Christian Rummey, Marc Zimmermann -- Concept and applications of pseudoreceptors / Klaus-Jürgen Schleifer -- Pharmacophores from macromolecular complexes with LigandScout / Gerhard Wolber, Robert Kosara -- Grid-based pharmacophore models : concept and application examples / Francesco Ortuso, Stefano Alcaro, Thierry Langer -- Hot spot analysis of protein-binding sites as a prerequisite for structure-based virtual screening and lead optimization / Ruth Brenk, Gerhard Klebe -- Application of pharmacophore fingerprints to structure-based design and data mining / Prabha Karnachi, Amit Kulkarni -- SIFt : analysis, organization and database mining for protein-inhibitor complexes. Application to protein kinase inhibitors / Juswinder Singh, Zhan Deng, Claudio Chuaqui -- Application of structure-based alignment methods for 3D QSAR analyses / Wolfgang Sippl -- Application of pharmacophore models in medicinal chemistry / Fabrizio Manetti, Maurizio Botta, Andrea Tafi -- GPCR anti-target modeling : pharmacophore models to avoid GPCR-mediated side-effects / Thomas Klabunde -- Pharmacophores for human ADME/Tox-related proteins / Cheng Chang, Sean Ekins -- Are you sure you have a good model? / Nicolas Triballeau, Hugues-Olivier Bertrand, Francine Acher
Author(s): Langer T., Hoffmann R.D.
Series: Methods and Principles in Medicinal Chemistry 32
Publisher: Wiley-VCH
Year: 2006
Language: English
Pages: 388
City: Weinheim
Frontmatter......Page 1
Contents......Page 6
Preface......Page 14
A Personal Foreword......Page 16
List of Contributors......Page 18
Part I
Introduction......Page 22
1 Pharmacophores: Historical Perspective and Viewpoint from a Medicinal Chemist......Page 23
Part II
Pharmacophore Approaches......Page 34
2 Pharmacophore Model Generation Software Tools......Page 35
3 Alignment-free Pharmacophore Patterns – A Correlation-vector Approach......Page 66
4 Feature Trees: Theory and Applications from Large-scale Virtual Screening to Data Analysis......Page 97
5 Concept and Applications of Pseudoreceptors......Page 133
6 Pharmacophores from Macromolecular Complexes with LigandScout......Page 147
7 GRID-based Pharmacophore Models: Concept and Application Examples......Page 167
8 “Hot Spot” Analysis of Protein-binding Sites as a Prerequisite for Structure-based Virtual Screening and Lead Optimization......Page 187
9 Application of Pharmacophore Fingerprints to Structure-based Design and Data Mining......Page 209
10 SIFt: Analysis, Organization and Database Mining for Protein-Inhibitor Complexes. Application to Protein Kinase Inhibitors......Page 223
11 Application of Structure-based Alignment Methods for 3D QSAR Analyses......Page 239
Part III
Pharmacophores for Hit Identification and Lead Profiling: Applications and Validation......Page 266
12 Application of Pharmacophore Models in Medicinal Chemistry......Page 267
13 GPCR Anti-target Modeling: Pharmacophore Models to Avoid GPCR-mediated Side-effects......Page 297
14 Pharmacophores for Human ADME/Tox-related Proteins......Page 312
15 Are You Sure You Have a Good Model?......Page 338
Subject Index......Page 378
