By Johann Gasteiger
Masking the applying of computer-aided how to chemical difficulties, corresponding to structural databases, spectra interpretation, predicting chemical homes and molecular shapes, this four-volume paintings offers either beginners and complex clients in addition to teachers with a profound and finished evaluation of this more and more vital box.
Closely with regards to perform, this instruction manual leads readers step by step via:
- Representation of molecular structures
- Data types
- Databases/Datasources
- Search methods
- Methods for information analysis
- Applications
Content:
Chapter I.1 The Scope of Chemoinformatics (pages 3–5): Johann Gasteiger
Chapter I.2 A historical past of Chemoinformatics (pages 6–20): Peter Willett
Chapter II.1 illustration of Molecular Structures?Overview (pages 27–50): John M. Barnard
Chapter II.2 Chemical Nomenclature and constitution illustration: Algorithmic iteration and Conversion (pages 51–79): Janusz Leon Wisniewski
Chapter II.3 SMILES?A Language for Molecules and Reactions (pages 80–102): David Weininger
Chapter II.4 Graph thought in Chemistry (pages 103–138): Ovidiu Ivanciuc
Chapter II.6 illustration and Manipulation of Stereochemistry (pages 206–230): Bernhard Rohde
Chapter II.8 Molecular form research (pages 302–319): Jarostaw Polanski
Chapter II.9 computing device Visualization of Molecular versions ?Tools for Man?Machine conversation in Molecular technology (pages 320–344): Matthias Keil, Thorsten Borosch, Thomas E. Exner and Jurgen Brickmann
Chapter 5.1 Canonical Numbering and Constitutional Symmetry (pages 139–160): Ovidiu Ivanciuc
Chapter 5.2 Ring notion (pages 161–177): Geoffrey M. Downs
Chapter 5.3 Topological constitution turbines (pages 178–194): Ivan P. Bangov
Chapter 5.4 Combinatorics of natural Molecular constructions (pages 195–205): David Weininger
Chapter 7.1 3D constitution new release (pages 231–261): Jens Sadowski
Chapter 7.2 Conformational research and looking (pages 262–301): Christof H. Schwab
Chapter III.1 response type and information Acquisition (pages 348–390): Lingran Chen
Chapter IV.1 information forms (pages 392–409): Jarosew Tomczak
Chapter 2.1 quality controls and knowledge research (pages 410–422): David E. sales space, Thomas L Isenhour, John okay. Mahaney, Michael Suh and Christine Wright
Chapter 2.2 Experimental layout (pages 423–445): Mario Marsili
Chapter IV.3 commonplace trade codecs for Spectral facts (pages 446–465): Antony N. Davies
Chapter IV.4 XML and Its program in Chemistry (pages 466–486): Peter Murray?Rust and Henry S. Rzepa
Chapter V.1 review of Databases/Data assets (pages 496–506): Gary D. Wiggins
Chapter V.2 Bibliographic Databases (pages 507–522): Andreas Barth
Chapter V.3 Databases of Chemical buildings (pages 523–555): C. Gregory
Chapter V.4 The CAS info process: utilizing clinical wisdom and expertise for larger details (pages 556–607): William Fisanick and Eric R. Shively
Chapter V.5 The Beilstein Database (pages 608–628): Alexander J. Lawson
Chapter V.6 Databases in Inorganic Chemistry (pages 629–643): Jurgen Vogt, Natalja Vogt and Axel Schunk
Chapter V.7 The Cambridge Structural Database (CSD) of Small Molecule Crystal buildings (pages 645–666): Frank H. Allen, Karen J. Lipscomb and and Gary Battle
Chapter V.8 Databases of Chemical Reactions (pages 667–699): Engelbert Zass
Chapter V.9 Spectroscopic Databases (pages 700–721): Reinhard Neudert and Antony N. Davies
Chapter V.10 Databases on Environmental details (pages 722–742): Kristina Voigt
Chapter V.11 Patent Databases (pages 743–755): Jurgen Vogt
Chapter V.12 Databases in Biochemistry and Molecular Biology (pages 756–793): Alexander Von Homeyer and Martin Reitz
Chapter V.13 Chemistry on the web (pages 794–843): Alexei Tarkhov
Chapter V.14 Laboratory details administration structures (LIMS) (pages 844–864): Markus Hemmer
Chapter VI.1 Two?Dimensional constitution and Substructure looking (pages 868–884): Jun Xu
Chapter VI.2 present state-of-the-art of Markush Topological seek structures (pages 885–903): Andrew H. Berks
Chapter VI.3 Similarity looking in Chemical constitution Databases (pages 904–912): Peter Willett
Chapter VII.1 Molecular Mechanics (pages 920–946): Harald Lanig
Chapter VII.2 Quantum Mechanics (pages 947–976): Tim Clark
Chapter VIII.1 Topological Indices (pages 981–1003): Ovidiu Ivanciuc
Chapter VIII.2 Descriptors from Molecular Geometry (pages 1004–1033): Roberto Todeschini and Viviana Consonni
Chapter VIII.3 A Hierarchy of constitution Representations (pages 1034–1061): Johann Gasteiger
Chapter VIII.4 illustration of Molecular Chirality (pages 1062–1078): Joao Aires?De?Sousa
Chapter IX.2 professional platforms (pages 1281–1294): Markus Hemmer
Chapter 1.1 laptop studying concepts in Chemistry (pages 1082–1097): John R. Rose
Chapter 1.2 Multivariate info research in Chemistry (pages 1098–1133): Kurt Varmuza
Chapter 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 Wold
Chapter 1.4 Neural Networks (pages 1167–1215): Jure Zupan
Chapter 1.5 Fuzzy Set thought and Fuzzy good judgment and Its software to Molecular attractiveness (pages 1216–1238): Thomas E. Exner, Matthias Keil and Jurgen Brickmann
Chapter 1.6 Evolutionary Algorithms and Their functions in Chemistry (pages 1239–1280): Alexander Von Homeyer
Chapter 1.1 Odanol/Water Partition Coefficients (pages 1300–1312): Raimund Mannhold
Chapter 1.2 Quantitative Structure?Property Relationships (pages 1314–1335): Peter C. Jurs
Chapter 1.3 Web?Based Calculation of Molecular homes (pages 1336–1348): Peter Ertl and Paul Selzer
Chapter 2.1 Correlations among Chemical constitution and Infrared Spectra (pages 1349–1367): Paul Selzer
Chapter 2.2 Correlations among Chemical constructions and NMR facts (pages 1368–1377): Christoph Steinbeck
Chapter 2.3 Computer?Assisted constitution Elucidation (pages 1378–1406): Christoph Steinbeck
Chapter 3.1 research of response details (pages 1407–1427): Guenter Grethe
Chapter 3.2 Computer?Assisted Synthesis layout (CASD) (pages 1428–1456): Rene Barone and Michel Chanon
Chapter 3.3 Computer?Assisted Synthesis layout by way of WODCA (CASD) (pages 1457–1507): M. Pfortner and M. Sitzmann
Chapter 4.1 Chemoinformatics and the search for Leads in Drug Discovery (pages 1508–1531): Tudor I. Oprea
Chapter 4.2 QSAR in Drug layout (pages 1532–1554): Hugo Kubinyi
Chapter 4.3 Comparative Molecular box research (CoMFA) (pages 1555–1574): Hugo Kubinyi
Chapter 4.4 3D? and nD?QSAR tools (pages 1576–1603): Emilio Xavier Esposito, Anton J. Hopfinger and Jeffry D. Madura
Chapter 4.5 High?Throughput Chemistry (pages 1604–1639): Wendy A. Warr
Chapter 4.6 Molecular range (pages 1640–1686): Michael A. Farnum, Renee L Desjarlais and Dimitris ok. Agrafiotis
Chapter 4.7 Pharmacophore and Drug Discovery (pages 1687–1711): Marc C. Nicklaus
Chapter 4.8 De?Novo layout structures (pages 1712–1731): A. Peter Johnson
Chapter 4.9 The Docking challenge (pages 1732–1768): Christoph Sotriffer, Martin Stahl and Gerhard Klebe
Chapter 4.10 From Structural Genomics to Drug layout: wisdom Discovery in Crystallographic Databases to help Lead Discovery and Optimization (pages 1769–1788): C. Klebe
Chapter 5.1 Prediction of Protein constitution via Evolution (pages 1789–1811): Burkhard Rost, Jinfeng Liu, Dariusz Przybylski, Rajesh Nair, Kazimierz O. Wrzeszczynski, Henry Bigelow and Yanay Ofran
Chapter 5.2 series and Genome Bioinformatics (pages 1812–1844): H. Werner Mewes