Chemoinformatics : a textbook / / Johann Gasteiger and Thomas Engel (editors)

• Record Nr.: UNINA9910146237303321
• Pubbl/distr/stampa: Weinheim : , : Wiley-VCH GmbH & Co. KGaA, , [2003]; ©2003
• ISBN: 1-280-55862-8; 9786610558629; 3-527-60650-5; 3-527-60164-3
• Descrizione fisica: 1 online resource (682 p.)
• Disciplina: 542.85
• Soggetti: Cheminformatics; Structure-activity relationships (Biochemistry); Chemical reactions
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Includes index.
• Nota di contenuto: 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 Chemoinformatics; 2 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; 2.3.3 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; 2.5 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; 2.6.2.3 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 Concepts; 2.8.2 Representation of Configuration Isomers and Molecular Chirality
• Sommario/riassunto: This 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

Economist with a public purpose : essays in honour of John Kenneth Galbraith / / edited by Michael Keaney

• Record Nr.: UNINA9910974100303321
• Pubbl/distr/stampa: London ; ; New York, : Routledge, 2001
• ISBN: 1-134-61456-X; 1-134-61457-8; 0-429-23241-1; 1-280-31761-2; 0-203-46116-9; 0-203-25331-0
• Edizione: [1st ed.]
• Descrizione fisica: 1 online resource (287 p.)
• Collana: Routledge frontiers of political economy ; ; 32
• Altri autori (Persone): GalbraithJohn Kenneth <1908-2006.>; KeaneyMichael <1968->
• Disciplina: 330/.092
• Soggetti: Economists - United States; Economics
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: Book Cover; Title; Contents; List of contributors; Acknowledgements; John Kenneth Galbraith: economist with a public purpose; The useful economist; The making of a heterodox economist: the impact of Henry S. Dennison on the economic thought of John Kenneth Galbraith; Social capital and political economy: Galbraith on states and groups; The role of the state in the good society; From Veblen to Galbraith: what is the essence of institutional economics?; The virtues of their defects and the defects of their virtues: reflections on John Kenneth Galbraith and Thorstein Veblen; The economist and business Galbraith, uncertainty and the modern corporation; Progress denied: the unraveling of the New Industrial State; Galbraith, globalism and the good life: making the best of the capitalist predicament; The New Deal and 'domesticated Keynesianism' in America; Adam Smith on the mercantile system: the unnecessary loss of America?; Index
• Sommario/riassunto: This text discusses the continuing relevance of one of the most ; prominent economists of the twentieth century. The contributors explore the continuing relevance of Galbraith's arguments to current controversies and problems.