LEADER 05494nam 2200649Ia 450 001 9910144273403321 005 20170810191508.0 010 $a1-280-72275-4 010 $a9786610722754 010 $a3-527-60916-4 010 $a3-527-60872-9 035 $a(CKB)1000000000376656 035 $a(EBL)481422 035 $a(OCoLC)85784934 035 $a(SSID)ssj0000220662 035 $a(PQKBManifestationID)11191270 035 $a(PQKBTitleCode)TC0000220662 035 $a(PQKBWorkID)10144319 035 $a(PQKB)11379970 035 $a(MiAaPQ)EBC481422 035 $a(EXLCZ)991000000000376656 100 $a20061101d2006 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aPharmacophores and pharmacophore searches$b[electronic resource] /$fedited by Thierry Langer and Rm?y D. Hoffmann 210 $aWeinheim $cWiley-VCH ;$a[Chichester $cJohn Wiley, distributor]$dc2006 215 $a1 online resource (397 p.) 225 1 $aMethods and principles in medicinal chemistry ;$vv. 32 300 $aDescription based upon print version of record. 311 $a3-527-31250-1 320 $aIncludes bibliographical references and index. 327 $aPharmacophores 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 Chemist 327 $a1.3.1 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 ?-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 Modeling 327 $a2.3.1 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 Methods 327 $a2.5.1 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 Approach 327 $a3.4.1 "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 Algorithm 327 $a4.3.4 Building Multiple Feature Tree Models 330 $aThis handbook is the first to address the practical aspects of this novel method. It provides a complete overview of the field and progresses from general considerations to real life scenarios in drug discovery research. Starting with an introductory historical overview, the authors move on to discuss ligand-based approaches, including 3D pharmacophores and 4D QSAR, as well as the concept and application of pseudoreceptors. The next section on structure-based approaches includes pharmcophores from ligand-protein complexes, FLIP and 3D protein-ligand binding interactions. The whole is rounded 410 0$aMethods and principles in medicinal chemistry ;$vv. 32. 606 $aDrugs$xResearch$xMethodology 606 $aDrug development 608 $aElectronic books. 615 0$aDrugs$xResearch$xMethodology. 615 0$aDrug development. 676 $a615.1901 701 $aHoffmann$b Rm?y D$0997911 701 $aLanger$b Thierry$0997912 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910144273403321 996 $aPharmacophores and pharmacophore searches$92288666 997 $aUNINA