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Combining docking and molecular dynamic simulations in drug design

Alonso, Hernan; Bliznyuk, Andrei; Gready, Jill


A rational approach is needed to maximize the chances of finding new drugs, and to exploit the opportunities of potential new drug targets emerging from genomic and proteomic initiatives, and from the large libraries of small compounds now readily available through combinatorial chemistry. Despite a shaky early history, computer-aided drug design techniques can now be effective in reducing costs and speeding up drug discovery. This happy outcome results from development of more accurate and...[Show more]

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
Source: Medical Research Reviews
DOI: 10.1002/med.20067


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