05494nam 2200649Ia 450 991014427340332120170810191508.01-280-72275-497866107227543-527-60916-43-527-60872-9(CKB)1000000000376656(EBL)481422(OCoLC)85784934(SSID)ssj0000220662(PQKBManifestationID)11191270(PQKBTitleCode)TC0000220662(PQKBWorkID)10144319(PQKB)11379970(MiAaPQ)EBC481422(EXLCZ)99100000000037665620061101d2006 uy 0engur|n|---|||||txtccrPharmacophores and pharmacophore searches[electronic resource] /edited by Thierry Langer and Rm̌y D. HoffmannWeinheim Wiley-VCH ;[Chichester John Wiley, distributor]c20061 online resource (397 p.)Methods and principles in medicinal chemistry ;v. 32Description based upon print version of record.3-527-31250-1 Includes bibliographical references and index.Pharmacophores and Pharmacophore Searches; Contents; Preface; A Personal Foreword; List of Contributors; Part I Introduction; 1 Pharmacophores: Historical Perspective and Viewpoint from a Medicinal Chemist; 1.1 Definitions; 1.1.1 Functional Groups Considered as Pharmacophores: the Privileged Structure Concept; 1.2 Historical Perspective; 1.2.1 Early Considerations About Structure-Activity Relationships; 1.2.2 Early Considerations About the Concept of Receptors; 1.2.3 Ehrlich's "Magic Bullet"; 1.2.4 Fischer's "Lock and Key"; 1.3 Pharmacophores: the Viewpoint of a Medicinal Chemist1.3.1 Two-dimensional Pharmacophores1.3.1.1 Sulfonamides and PABA; 1.3.1.2 Estrogens; 1.3.2 An Early Three-dimensional Approach: the Three-point Contact Model; 1.3.2.1 Clonidine and Its Interaction with the α-Adrenergic Receptor; 1.3.3 Criteria for a Satisfactory Pharmacophore Model [32]; 1.3.4 Combination of Pharmacophores; 1.4 Conclusion; References; Part II Pharmacophore Approaches; 2 Pharmacophore Model Generation Software Tools; 2.1 Introduction; 2.2 Molecular Alignments; 2.2.1 Handling Flexibility; 2.2.2 Alignment Techniques; 2.2.3 Scoring and Optimization; 2.3 Pharmacophore Modeling2.3.1 Compound Structures and Conformations2.3.2 Representation of Interactions in the Pharmacophore Models; 2.3.3 Conformational Expansion; 2.3.4 Comparison; 2.3.5 Pharmacophores, Validation and Usage; 2.4 Automated Pharmacophore Generation Methods; 2.4.1 Methods Using Pharmacophore Features and Geometric Constraints; 2.4.1.1 DISCO, GASP and GALAHAD; 2.4.1.2 Catalyst; 2.4.1.3 Phase; 2.4.1.4 Pharmacophores in MOE; 2.4.2 Field-based Methods; 2.4.2.1 CoMFA; 2.4.2.2 XED; 2.4.3 Pharmacophore Fingerprints; 2.4.3.1 ChemX/ChemDiverse, PharmPrint, OSPPREYS, 3D Keys, Tuplets; 2.5 Other Methods2.5.1 SCAMPI2.5.2 THINK; 2.5.3 Feature Trees; 2.5.4 ILP; 2.6 Conclusions; References; 3 Alignment-free Pharmacophore Patterns - A Correlation-vector Approach; 3.1 Introduction; 3.2 The Correlation-vector Approach; 3.2.1 The Concept; 3.2.2 Comparison of Molecular Topology: CATS; 3.2.3 Comparison of Molecular Conformation: CATS3D; 3.2.4 Comparison of Molecular Surfaces: SURFCATS; 3.3 Applications; 3.3.1 Retrospective Screening Studies; 3.3.2 Scaffold-hopping Potential; 3.3.3 Prospective Virtual Screening; 3.4 New Methods Influenced by the Correlation-vector Approach3.4.1 "Fuzzy" Pharmacophores: SQUID3.4.2 Feature Point Pharmacophores: FEPOPS; 3.5 Conclusions; Acknowledgments; Abbreviations; References; 4 Feature Trees: Theory and Applications from Large-scale Virtual Screening to Data Analysis; 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; 4.3.1 Recursive Division: the Split-search Algorithm; 4.3.2 Subsequently Growing Matchings: the Match-search Algorithm; 4.3.3 Match-Search with Gaps: the Dynamic Match-search Algorithm4.3.4 Building Multiple Feature Tree ModelsThis 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 roundedMethods and principles in medicinal chemistry ;v. 32.DrugsResearchMethodologyDrug developmentElectronic books.DrugsResearchMethodology.Drug development.615.1901Hoffmann Rm̌y D997911Langer Thierry997912MiAaPQMiAaPQMiAaPQBOOK9910144273403321Pharmacophores and pharmacophore searches2288666UNINA