Download e-book for kindle: Handbook Chemoinformatics by Johann Gasteiger

By Johann Gasteiger

ISBN-10: 3527306803

ISBN-13: 9783527306800

Overlaying the appliance of computer-aided ways to chemical difficulties, akin to structural databases, spectra interpretation, predicting chemical houses and molecular shapes, this four-volume paintings presents either beginners and complicated clients in addition to teachers with a profound and complete evaluation of this more and more vital field.
Closely regarding perform, this instruction manual leads readers step by step through:Representation of molecular structuresData typesDatabases/DatasourcesSearch methodsMethods for facts analysisApplicationsIn addition, tutorials train destiny clients how you can use varied chemoinformatic instruments, whereas many features are handled in detailed supplementary chapters, such that even experts research of the most recent advancements and traits.

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But chemistry is not always the follower in this symbiotic relationship. The need for massively parallel computation, for example, has been felt most acutely by the molecular modeling community, whose exploitation of computer arrays such as Beowulf and Lobos is now a standard approach to highly computing-intensive problems. The information computers process is important in chemistry, but the community has had difficulty devising a title to cover this. In 1960 the Iournal of Chemical Documentation saw its debut, but this stilted title was replaced in 1975 by a more precise and unwieldy one, the Journal of Chemical Infomation and Computer Sciences.

Rep. Med. Chem. 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.

Workshops and symposia devoted solely to chemoinformatics have been organized, and journals are full of advertisements of positions for chemoinformatics specialists. Because the name chemoinformatics is so new, there are still different views of the scope of the field and even on the spelling of the name. Two spellings, “chemoinformatics” and “cheminformatics”, are currently used with approximately equal frequency, as a search in the database of the Chemical Abstracts Service revealed. Here we stick to the term “chemoinformatics” without trying to make to strong a point.

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