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Handbook of Chemoinformatics: From Data to Knowledge in 4 by Johann Gasteiger

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

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

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Additional info for Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes

Sample text

Clearly, some topics are missing mainly because we could not find appropriate authors in time. Other topics would deserve entire books of their own - and sometimes such books already exist - and we had to ask our authors to emphasize essential features only, to fit the topic into this overview. We hope that the Textbook-Handbook combination helps in the training of chemoinformatics specialists either through curricula or through self-education - so much needed today. This should then help to make the way we do chemistry more effective.

1998,33, 375-384. 2 M. HANN, R. GREEN, Curr. O p i ~ . Chem. Bid. 1999, 3, 379-383. 3 I. GASTEIGER, T. KGaA, Weinheim 6 I 2 A History ofChernoinforrnotics Peter Willett holds a Personal Chair in the Department of Information Studies at the University of Sheffield. He was the recipient of the 1993 Skolnik Award of the American Chemical Society, of the 1997 Distinguished Lecturer Award of the New Jersey Chapter of the American Society for Information Science, of the 2001 Kent Award of the Institute of Information Scientists, and of the 2002 Lynch Award of the Chemical Structure Association Trust.

A. ). I had decided not to celebrate this birthday but to pay tribute to the scientific field to which I had devoted more than 25 years of my work and energy. The presentations by some of the people with whom I had - or still have - the privilege of collaborating in developing the discipline of chemoinformatics inspired the idea of presenting this field to a larger audience and of writing a book about this discipline. de/presentations/symposium/ indexhtml). What is the domain of chemoinformatics?

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