Pharmacophores and Pharmacophore Searches药效团及其研究
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作者： Thierry Langer 等著
出 版 社：
出版时间： 2006-10-1字数：版次： 1页数： 375印刷时间： 2006/10/01开本： 16开印次： 1纸张： 胶版纸I S B N ： 9783527312504包装： 精装编辑推荐
作者介绍：Thierry Langer
Thierry Langer (b. 1962) is heading the Computer Aided Molecular Design Group at the University of Innsbruck (Tyrol, Austria). After his pharmacy M.S. degree (1987) he obtained a Ph.D. degree in organic chemistry at the University of Vienna (Austria) in 1991. He then spent one year as a post-doc fellow at the Universiteacute; Louis Pasteur (Strasbourg, France) with C. G. Wermuth. In 1992 he moved to the University of Innsbruck, where he established the molecular modeling group. Since 1997 he is associate professor for pharmaceutical chemistry.
In addition to his academic appointments, he is also the founder and CEO of the Inteligand, a company specialized in providing computational services for the pharmaceutical industry.
Professor Langer's main research interests are focused on theoretical pharmaceutical chemistry, drug design, and pharmacophore modeling using molecular modeling techniques as well as QSAR and 3D-QSAR.
内容简介
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.
目录
A Personal Foreword.
List of Contributors.
Part I Introduction.
1 Pharmacophores: Historical Perspective and Viewpoint from a Medicinal Chemist (Camille G. Wermuth).
1.1 Definitions.
1.2 Historical Perspective.
1.3 Pharmacophores: the Viewpoint of a Medicinal Chemist.
1.4 Conclusion.
References.
Part II Pharmacophore Approaches.
2 Pharmacophore Model Generation Software Tools (Konstantin Poptodorov, Tien Luu, and Rémy D. Hoffmann).
2.1 Introduction.
2.2 Molecular Alignments.
2.3 Pharmacophore Modeling.
2.4 Automated Pharmacophore Generation Methods.
2.5 Other Methods.
2.6 Conclusions.
References.
3 Alignment–free Pharmacophore Patterns – A Correlation–vector Approach (Steffen Renner, Uli Fechner, and Gisbert Schneider).
3.1 Introduction.
3.2 The Correlation–vector Approach.
3.3 Applications.
3.4 New Methods Influenced by the Correlation–vector Approach.
3.5 Conclusions.
Acknowledgments.
Abbreviations.
References.
4 Feature Trees: Theory and Applications from Large–scale Virtual Screening to Data Analysis (Matthias Rarey, Patrick Fricker, Sally Hindle, Günther Metz, Christian Rummey, and Marc Zimmermann).
4.1 Introduction: from Linear to Non–linear Molecular Descriptors.
4.2 Creating Feature Trees from Molecules.
4.3 Algorithms for Pairwise Comparison of Feature Trees.
4.4 Feature Trees in Similarity Searching and Virtual Screening.
4.5 Searching Combinatorial Fragment Spaces with Feature Trees.
4.6 Multiple Feature Tree Models: Applications in HTS Data Analysis.
4.7 Drawing Similar Compounds in 2D Using Feature TreeMappings.
4.8 Conclusion.
Acknowledgments.
References.
5 Concept and Applications of Pseudoreceptors (Klaus–Jürgen Schleifer).
6 Pharmacophores from Macromolecular Complexes with LigandScout (Gerhard Wolber and Robert Kosara).
7 GRID–based Pharmacophore Models: Concept and Application Examples (Francesco Ortuso, Stefano Alcaro, and Thierry Langer).
8 “Hot Spot” Analysis of Protein–binding Sites as a Prerequisite for Structure–based Virtual Screening and Lead Optimization (Ruth Brenk and Gerhard Klebe).
9 Application of Pharmacophore Fingerprints to Structure–based Design and Data Mining (Prabha Karnachi and Amit Kulkarni).
10 SIFt: Analysis, Organization and Database Mining for Protein–Inhibitor Complexes. Application to Protein Kinase Inhibitors (Juswinder Singh, Zhan Deng, and Claudio Chuaqui).
11 Application of Structure–based Alignment Methods for 3D QSAR Analyses (Wolfgang Sippl).
Part III Pharmacophores for Hit Identification and Lead Profiling: Applications and Validation.
12 Application of Pharmacophore Models in Medicinal Chemistry (Fabrizio Manetti, Maurizio Botta, and Andrea Tafi).
13 GPCR Anti–target Modeling: Pharmacophore Models to Avoid GPCR–mediated Side–effects (Thomas Klabunde).
14 Pharmacophores for Human ADME/Tox–related Proteins (Cheng Chang and Sean Ekins).
15 Are You Sure You Have a Good Model? (Nicolas Triballeau, Hugues–Olivier Bertrand, and Francine Acher).
Acknowledgments.
References.
Subject Index.
