Clark T (2001)
Publication Status: Published
Publication Type: Conference contribution
Publication year: 2001
Publisher: Prous Science
City/Town: Barcelona
Pages Range: 29-40
Semiempirical molecular orbital calculations are fast and accurate enough to be used for complete databases of several hundred thousand compounds. They provide detailed information about the electrostatic and polarizability properties of the molecules that in turn allow us to construct reliable models for physical properties and biological activity because these rely on being able to describe the intermolecular interactions well. In this paper, techniques are described in which the electrostatic and polarizability data calculated from semiempirical MO-theory are used to construct an index of drug-fitness and for quantitative structure-activity relationship techniques that are suitable for high quality quantitative high throughput virtual screening on large databases.
APA:
Clark, T. (2001). Quantum cheminformatics: An oxymoron? Part II. In H.D. Höltje and W. Sippl (Eds.), (pp. 29-40). Barcelona: Prous Science.
MLA:
Clark, Timothy. "Quantum cheminformatics: An oxymoron? Part II." Ed. H.D. Höltje and W. Sippl, Barcelona: Prous Science, 2001. 29-40.
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