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. 1995 Feb 3;38(3):466-72.
doi: 10.1021/jm00003a010.

De novo design of enzyme inhibitors by Monte Carlo ligand generation

D K Gehlhaar  1 , K E Moerder, D Zichi, C J Sherman, R C Ogden, S T Freer
Affiliations

De novo design of enzyme inhibitors by Monte Carlo ligand generation

D K Gehlhaar et al. J Med Chem. .

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.

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