LEADER 05312nam 2200661 450 001 9910830816903321 005 20221204084440.0 010 $a1-280-55862-8 010 $a9786610558629 010 $a3-527-60650-5 010 $a3-527-60164-3 035 $a(CKB)1000000000019373 035 $a(EBL)481605 035 $a(OCoLC)77602504 035 $a(SSID)ssj0000120623 035 $a(PQKBManifestationID)11141695 035 $a(PQKBTitleCode)TC0000120623 035 $a(PQKBWorkID)10080818 035 $a(PQKB)10826998 035 $a(MiAaPQ)EBC481605 035 $a(MiAaPQ)EBC6992856 035 $a(Au-PeEL)EBL6992856 035 $a(EXLCZ)991000000000019373 100 $a20221204d2003 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aChemoinformatics $ea textbook /$fJohann Gasteiger and Thomas Engel (editors) 210 1$aWeinheim :$cWiley-VCH GmbH & Co. KGaA,$d[2003] 210 4$dİ2003 215 $a1 online resource (682 p.) 300 $aIncludes index. 311 $a3-527-30681-1 327 $aChemoinformatics; Foreword; Contents; Preface; Addresses of the Authors; 1 Introduction; 1.1 The Domain of Chemistry; 1.2 A Chemist's Fundamental Questions; 1.3 The Scope of Chemoinformatics; 1.4 Learning in Chemoinformatics; 1.5 Major Tasks; 1.5.1 Representation of the Objects; 1.5.2 Data; 1.5.3 Learning; 1.6 History of Chemoinformatics; 1.6.1 Structure Databases; 1.6.2 Quantitative Structure-Activity Relationships; 1.6.3 Molecular Modeling; 1.6.4 Structure Elucidation; 1.6.5 Chemical Reactions and Synthesis Design; 1.7 The Scope of this Book; 1.8 Teaching Chemoinformatics 327 $a2 Representation of Chemical Compounds2.1 Introduction; 2.2 Chemical Nomenclature; 2.2.1 Development of Chemical Nomenclature; 2.2.2 Representation of Chemical Elements; 2.2.2.1 Characterization of Elements; 2.2.3 Representation of the Empirical Formulas of (Inorganic) Compounds; 2.2.3.1 Present-Day Representation; 2.2.4 Representation of the Empirical Formulas of Organic Compounds; 2.2.4.1 Present-Day Representation; 2.2.5 Systematic Nomenclature of Inorganic and Organic Compounds; 2.3 Line Notations; 2.3.1 Wiswesser Line Notation; 2.3.1.1 Applications; 2.3.2 ROSDAL; 2.3.2.1 Applications 327 $a2.3.3 The SMILES Coding2.3.3.1 Applications; 2.3.4 Sybyl Line Notation; 2.3.4.1 Applications; 2.4 Coding the Constitution; 2.4.1 Graph Theory; 2.4.1.1 Basics of Graph Theory; 2.4.2 Matrix Representations; 2.4.2.1 Adjacency Matrix; 2.4.2.2 Distance Matrix; 2.4.2.3 Atom Connectivity Matrix; 2.4.2.4 Incidence Matrix; 2.4.2.5 Bond Matrix; 2.4.3 Connection Table; 2.4.4 Input and Output of Chemical Structures; 2.4.5 Standard Structure Exchange Formats; 2.4.6 Tutorial: Molfiles and SDfiles; 2.4.6.1 Structure of a Molfile; 2.4.6.2 Structure of an SDfile; 2.4.6.3 Libraries and Toolkits 327 $a2.5 Processing Constitutional Information2.5.1 Ring Perception; 2.5.1.1 Minimum Number of Cycles; 2.5.1.2 All Cycles; 2.5.1.3 Smallest Fundamental Basis; 2.5.2 Unambiguous and Unique Representations; 2.5.2.1 Structure Isomers and Isomorphism; 2.5.2.2 Canonicalization; 2.5.3 The Morgan Algorithm; 2.5.3.1 Tutorial: Morgan Algorithm; 2.6 Beyond a Connection Table; 2.6.1 Deficiencies in Representing Molecular Structures by a Connection Table; 2.6.2 Representation of Molecular Structures by Electron Systems; 2.6.2.1 General Concepts; 2.6.2.2 Simple Single and Double Bonds 327 $a2.6.2.3 Conjugation and Aromaticity2.6.2.4 Orthogonality of ?-Systems; 2.6.2.5 Non-bonding Orbitals; 2.6.2.6 Charged Species and Radicals; 2.6.2.7 Ionized States; 2.6.2.8 Electron-Deficient Compounds; 2.6.2.9 Organometallic Compounds; 2.6.3 Generation of RAMSES from a VB Representation; 2.7 Special Notations of Chemical Structures; 2.7.1 Markush Structures; 2.7.2 Fragment Coding; 2.7.2.1 Applications; 2.7.3 Fingerprints; 2.7.3.1 ""Hashed Fingerprints""; 2.7.4 Hash Codes; 2.7.4.1 Applications; 2.8 Representation of Stereochemistry; 2.8.1 General Concepts 327 $a2.8.2 Representation of Configuration Isomers and Molecular Chirality 330 $aThis first work to be devoted entirely to this increasingly important field, the ""Textbook"" provides both an in-depth and comprehensive overview of this exciting new area.Edited by Johann Gasteiger and Thomas Engel, the book provides an introduction to the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as such applications as structure elucidation, reaction simulation, synthesis planning and drug design. A ""hands-on"" approach with step-by-step tutorials and detailed descriptions of software 606 $aCheminformatics 606 $aStructure-activity relationships (Biochemistry) 606 $aChemical reactions 615 0$aCheminformatics. 615 0$aStructure-activity relationships (Biochemistry) 615 0$aChemical reactions. 676 $a542.85 702 $aGasteiger$b J$g(Johann), 702 $aEngel$b Thomas$cDr., 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910830816903321 996 $aChemoinformatics$984539 997 $aUNINA