01095nam0 2200301 450 00002172320090119085453.088-15-01548-520090119d1987----km-y0itay50------baitaengITa-------001zyEconometria, analisi delle attività, crescita ottimaleTjalling C. KoopmansBolognaIl Mulino1987383 p.ill.22 cmCollezione di testi e di studi. EconomiaScritti vari.Ed. italiana a cura di Piero Tani.Trad. di Gianluca Salsecci.2001Collezione di testi e di studi. EconomiaEconomiaModelli matematici330.02819Scienze economiche. Tecniche, procedure, apparecchi, attrezzature, materialiKoopmans,Tjalling Charles<1910-1985>267365ITUNIPARTHENOPE20090119RICAUNIMARC000021723212/517787NAVA2Econometria, analisi delle attività, crescita ottimale465664UNIPARTHENOPE05312nam 2200661 450 991083081690332120221204084440.01-280-55862-897866105586293-527-60650-53-527-60164-3(CKB)1000000000019373(EBL)481605(OCoLC)77602504(SSID)ssj0000120623(PQKBManifestationID)11141695(PQKBTitleCode)TC0000120623(PQKBWorkID)10080818(PQKB)10826998(MiAaPQ)EBC481605(MiAaPQ)EBC6992856(Au-PeEL)EBL6992856(EXLCZ)99100000000001937320221204d2003 uy 0engur|n|---|||||txtccrChemoinformatics a textbook /Johann Gasteiger and Thomas Engel (editors)Weinheim :Wiley-VCH GmbH & Co. KGaA,[2003]©20031 online resource (682 p.)Includes index.3-527-30681-1 Chemoinformatics; 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 Chemoinformatics2 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 Applications2.3.3 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 Toolkits2.5 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 Bonds2.6.2.3 Conjugation and Aromaticity2.6.2.4 Orthogonality of π-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 Concepts2.8.2 Representation of Configuration Isomers and Molecular ChiralityThis 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 CheminformaticsStructure-activity relationships (Biochemistry)Chemical reactionsCheminformatics.Structure-activity relationships (Biochemistry)Chemical reactions.542.85Gasteiger J(Johann),Engel ThomasDr.,MiAaPQMiAaPQMiAaPQBOOK9910830816903321Chemoinformatics84539UNINA