USE OF SOUND IN VIRTUAL DRUG SCREENING

$1,635P41FY2000RRNIH

University Of California San Francisco, San Francisco CA

Investigators

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Abstract

Visualization facilitates understanding of complex relationships and patterns that is not possible by looking at raw data. When grappling with problems that are higher than 3-dimensional, limitations of graphical approaches become evident. We have continued work on incorporating sound into a program used for virtual drug screening. The program DOCK uses a number of huristics and algorithms to search very large compound databases for likely compounds that will bind to a known protein or nucleic acid structure. DOCK generates a number of structures which are subsequently examined graphically. We have incorporated sound into the graphical screening program, in order to encode energy terms which define the drug/protein interaction. This program runs with Chimera and helps the user to understand the energetics of the interaction while visually examining the structures.

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