8 Chemoinformatics An Introduction for Computer Scientists NATHAN BROWN Novartis Institutes for BioMedical Research Chemoinformatics is an interface science aimed primarily at discovering novel chemical entities that will ultimately result in the development of novel treatments for unmet medical needs, although these same methods are also applied in other elds that ultimately design new molecules. The eld combines expertise from, among others, chemistry, biology, physics, biochemistry, statistics, mathematics, and computer science. In this general review of chemoinformatics the emphasis is placed on describing the general methods that are routinely applied in molecular discovery and in a context that provides for an easily accessible article for computer scientists as well as scientists from other numerate disciplines. Categories and Subject Descriptors: A.1 [Introductory and Survey]; E.1 [Data Structures]: Graphs and networks; G.0 [Mathematics of Computing]: General; H.3.0 [Information Storage and Retrieval]: General; I.2.8 [Arti cial Intelligence]: Problem Solving, Control Methods, and Search; I.5.3 [Pattern Recognition]: Clustering; J.2 [Physical Sciences and Engineering]: Chemisty; J.3 [Life and Medical Sciences]: Health General Terms: Algorithms, Design, Experimentation, Measurement, Theory Additional Key Words and Phrases: Chemoinformatics, chemometrics, docking, drug discovery, molecular modeling, QSAR ACM Reference Format: Brown, N. 2009. Chemoinformatics an introduction for computer scientists.
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Chemoinformatics—an introduction for computer scientists
Brown, Nathan
Follow ACM Computing Surveys (CSUR)
, Volume 41 (2)
Association for Computing Machinery – Feb 1, 2009
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