دانلود کتاب Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes

Covering the application of computer-aided methods to chemical problems, such as structural databases, spectra interpretation, predicting chemical properties and molecular shapes, this four-volume work provides both newcomers and advanced users as well as lecturers with a profound and comprehensive overview of this increasingly important field. Closely related to practice, this handbook leads readers step-by-step through: Representation of molecular structuresData typesDatabases/DatasourcesSearch methodsMethods for data analysisApplicationsContent: Chapter I.1 The Scope of Chemoinformatics (pages 3–5): Johann GasteigerChapter I.2 A History of Chemoinformatics (pages 6–20): Peter WillettChapter II.1 Representation of Molecular Structures?Overview (pages 27–50): John M. BarnardChapter II.2 Chemical Nomenclature and Structure Representation: Algorithmic Generation and Conversion (pages 51–79): Janusz Leon WisniewskiChapter II.3 SMILES?A Language for Molecules and Reactions (pages 80–102): David WeiningerChapter II.4 Graph Theory in Chemistry (pages 103–138): Ovidiu IvanciucChapter II.6 Representation and Manipulation of Stereochemistry (pages 206–230): Bernhard RohdeChapter II.8 Molecular Shape Analysis (pages 302–319): Jarostaw PolanskiChapter II.9 Computer Visualization of Molecular Models ?Tools for Man?Machine Communication in Molecular Science (pages 320–344): Matthias Keil, Thorsten Borosch, Thomas E. Exner and Jurgen BrickmannChapter 5.1 Canonical Numbering and Constitutional Symmetry (pages 139–160): Ovidiu IvanciucChapter 5.2 Ring Perception (pages 161–177): Geoffrey M. DownsChapter 5.3 Topological Structure Generators (pages 178–194): Ivan P. BangovChapter 5.4 Combinatorics of Organic Molecular Structures (pages 195–205): David WeiningerChapter 7.1 3D Structure Generation (pages 231–261): Jens SadowskiChapter 7.2 Conformational Analysis and Searching (pages 262–301): Christof H. SchwabChapter III.1 Reaction Classification and Knowledge Acquisition (pages 348–390): Lingran ChenChapter IV.1 Data Types (pages 392–409): Jarosew TomczakChapter 2.1 Quality Control and Data Analysis (pages 410–422): David E. Booth, Thomas L Isenhour, John K. Mahaney, Michael Suh and Christine WrightChapter 2.2 Experimental Design (pages 423–445): Mario MarsiliChapter IV.3 Standard Exchange Formats for Spectral Data (pages 446–465): Antony N. DaviesChapter IV.4 XML and Its Application in Chemistry (pages 466–486): Peter Murray?Rust and Henry S. RzepaChapter V.1 Overview of Databases/Data Sources (pages 496–506): Gary D. WigginsChapter V.2 Bibliographic Databases (pages 507–522): Andreas BarthChapter V.3 Databases of Chemical Structures (pages 523–555): C. GregoryChapter V.4 The CAS Information System: Applying Scientific Knowledge and Technology for Better Information (pages 556–607): William Fisanick and Eric R. ShivelyChapter V.5 The Beilstein Database (pages 608–628): Alexander J. LawsonChapter V.6 Databases in Inorganic Chemistry (pages 629–643): Jurgen Vogt, Natalja Vogt and Axel SchunkChapter V.7 The Cambridge Structural Database (CSD) of Small Molecule Crystal Structures (pages 645–666): Frank H. Allen, Karen J. Lipscomb and and Gary BattleChapter V.8 Databases of Chemical Reactions (pages 667–699): Engelbert ZassChapter V.9 Spectroscopic Databases (pages 700–721): Reinhard Neudert and Antony N. DaviesChapter V.10 Databases on Environmental Information (pages 722–742): Kristina VoigtChapter V.11 Patent Databases (pages 743–755): Jurgen VogtChapter V.12 Databases in Biochemistry and Molecular Biology (pages 756–793): Alexander Von Homeyer and Martin ReitzChapter V.13 Chemistry on the Internet (pages 794–843): Alexei TarkhovChapter V.14 Laboratory Information Management Systems (LIMS) (pages 844–864): Markus HemmerChapter VI.1 Two?Dimensional Structure and Substructure Searching (pages 868–884): Jun XuChapter VI.2 Current State of the Art of Markush Topological Search Systems (pages 885–903): Andrew H. BerksChapter VI.3 Similarity Searching in Chemical Structure Databases (pages 904–912): Peter WillettChapter VII.1 Molecular Mechanics (pages 920–946): Harald LanigChapter VII.2 Quantum Mechanics (pages 947–976): Tim ClarkChapter VIII.1 Topological Indices (pages 981–1003): Ovidiu IvanciucChapter VIII.2 Descriptors from Molecular Geometry (pages 1004–1033): Roberto Todeschini and Viviana ConsonniChapter VIII.3 A Hierarchy of Structure Representations (pages 1034–1061): Johann GasteigerChapter VIII.4 Representation of Molecular Chirality (pages 1062–1078): Joao Aires?De?SousaChapter IX.2 Expert Systems (pages 1281–1294): Markus HemmerChapter 1.1 Machine Learning Techniques in Chemistry (pages 1082–1097): John R. RoseChapter 1.2 Multivariate Data Analysis in Chemistry (pages 1098–1133): Kurt VarmuzaChapter 1.3 Partial Least Squares (PLS) in Cheminformatics (pages 1134–1166): Lennart Eriksson, Henrik Antti, Elaine Holmes, Erik Johansson, Torbjorn Lundstedt, John Shockcor and Svante WoldChapter 1.4 Neural Networks (pages 1167–1215): Jure ZupanChapter 1.5 Fuzzy Set Theory and Fuzzy Logic and Its Application to Molecular Recognition (pages 1216–1238): Thomas E. Exner, Matthias Keil and Jurgen BrickmannChapter 1.6 Evolutionary Algorithms and Their Applications in Chemistry (pages 1239–1280): Alexander Von HomeyerChapter 1.1 Odanol/Water Partition Coefficients (pages 1300–1312): Raimund MannholdChapter 1.2 Quantitative Structure?Property Relationships (pages 1314–1335): Peter C. JursChapter 1.3 Web?Based Calculation of Molecular Properties (pages 1336–1348): Peter Ertl and Paul SelzerChapter 2.1 Correlations between Chemical Structure and Infrared Spectra (pages 1349–1367): Paul SelzerChapter 2.2 Correlations between Chemical Structures and NMR Data (pages 1368–1377): Christoph SteinbeckChapter 2.3 Computer?Assisted Structure Elucidation (pages 1378–1406): Christoph SteinbeckChapter 3.1 Analysis of Reaction Information (pages 1407–1427): Guenter GretheChapter 3.2 Computer?Assisted Synthesis Design (CASD) (pages 1428–1456): Rene Barone and Michel ChanonChapter 3.3 Computer?Assisted Synthesis Design by WODCA (CASD) (pages 1457–1507): M. Pfortner and M. SitzmannChapter 4.1 Chemoinformatics and the Quest for Leads in Drug Discovery (pages 1508–1531): Tudor I. OpreaChapter 4.2 QSAR in Drug Design (pages 1532–1554): Hugo KubinyiChapter 4.3 Comparative Molecular Field Analysis (CoMFA) (pages 1555–1574): Hugo KubinyiChapter 4.4 3D? and nD?QSAR Methods (pages 1576–1603): Emilio Xavier Esposito, Anton J. Hopfinger and Jeffry D. MaduraChapter 4.5 High?Throughput Chemistry (pages 1604–1639): Wendy A. WarrChapter 4.6 Molecular Diversity (pages 1640–1686): Michael A. Farnum, Renee L Desjarlais and Dimitris K. AgrafiotisChapter 4.7 Pharmacophore and Drug Discovery (pages 1687–1711): Marc C. NicklausChapter 4.8 De?Novo Design Systems (pages 1712–1731): A. Peter JohnsonChapter 4.9 The Docking Problem (pages 1732–1768): Christoph Sotriffer, Martin Stahl and Gerhard KlebeChapter 4.10 From Structural Genomics to Drug Design: Knowledge Discovery in Crystallographic Databases to Assist Lead Discovery and Optimization (pages 1769–1788): C. KlebeChapter 5.1 Prediction of Protein Structure Through Evolution (pages 1789–1811): Burkhard Rost, Jinfeng Liu, Dariusz Przybylski, Rajesh Nair, Kazimierz O. Wrzeszczynski, Henry Bigelow and Yanay OfranChapter 5.2 Sequence and Genome Bioinformatics (pages 1812–1844): H. Werner Mewes