Computer-assisted drug discovery--a review.
A structure-based approach to new drug development is an attractive alternative to the traditional paradigm of drug discovery through screening. The elements of this approach are reviewed, with emphasis on the use of homology-built model structures. Two examples, proteases from the organisms that cause malaria and schistosomiasis, illustrate both the model-building process and the feasibility of using such models to computationally screen and identify compounds that inhibit their targets in the low micromolar range.
Sun
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Department of Medicine, University of California San Francisco 94143-0446.
Cohen
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D003201:Computers; D015195:Drug Design; D010450:Endopeptidases / Q000737:chemistry; D007256:Information Systems; D008956:Models, Chemical; D015394:Molecular Structure; D012984:Software
D010450:Endopeptidases