De Novo Design of Enzyme Inhibitors by Monte Carlo Ligand Generation
- 1 February 1995
- journal article
- Published by American Chemical Society (ACS) in Journal of Medicinal Chemistry
- Vol. 38 (3) , 466-472
- https://doi.org/10.1021/jm00003a010
Abstract
A new computational method for the in situ generation of small molecules within the binding site of a protein is described. The method has been evaluated using two well-studied systems, dihydrofolate reductase and thymidylate synthase. The method has also been used to guide improvements to inhibitors of HIV-1 protease. One such improvement resulted in a compound selected for preclinical studies as an antiviral agent against AIDS.Keywords
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