USE OF SOUND IN VIRTUAL DRUG SCREENING

可视化有助于理解复杂的关系

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.