Document 0609
 DOCN  M9550609
 TI    De novo design of enzyme inhibitors by Monte Carlo ligand generation.
 DT    9505
 AU    Gehlhaar DK; Moerder KE; Zichi D; Sherman CJ; Ogden RC; Freer ST;
       Agouron Pharmaceuticals, Inc., San Diego, California 92121.
 SO    J Med Chem. 1995 Feb 3;38(3):466-72. Unique Identifier : AIDSLINE
       MED/95156423
 AB    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.
 DE    *Drug Design  Enzyme Inhibitors/*CHEMICAL SYNTHESIS/METABOLISM  HIV
       Protease Inhibitors/CHEMICAL SYNTHESIS/METABOLISM  HIV-1/ENZYMOLOGY
       Ligands  Monte Carlo Method  Substrate Specificity  Tetrahydrofolate
       Dehydrogenase/ANTAGONISTS & INHIB  Thymidylate Synthetase/ANTAGONISTS &
       INHIB  JOURNAL ARTICLE

       SOURCE: National Library of Medicine.  NOTICE: This material may be
       protected by Copyright Law (Title 17, U.S.Code).