Document 0354
 DOCN  M9610354
 TI    BUILDER v.2: improving the chemistry of a de novo design strategy.
 DT    9601
 AU    Roe DC; Kuntz ID; Department of Pharmaceutical Chemistry, University of
       California,; San Francisco 94143-0446, USA.
 SO    J Comput Aided Mol Des. 1995 Jun;9(3):269-82. Unique Identifier :
       AIDSLINE MED/96044961
 AB    Significant improvements have been made to the de novo drug design
       program BUILDER. The BUILDER strategy is to find molecule templates that
       bind tightly to 'hot spots' in the target receptor, and then generate
       bridges to join these templates. In this paper, the bridging algorithm
       has been further developed to improve the chemical sense and diversity
       of the bridges, as well as the robustness of the technique. The improved
       algorithm is then applied to rebuild known bridges in methotrexate and
       HIV protease. Finally, the entire BUILDER approach is tested by
       rebuilding methotrexate de novo.
 DE    Algorithms  Binding Sites  Comparative Study  Databases, Factual  *Drug
       Design  Evaluation Studies  HIV Protease Inhibitors/CHEMISTRY
       Methotrexate/CHEMISTRY  Models, Chemical  Molecular Structure  *Software
       Sugar Alcohols/CHEMISTRY  Support, U.S. Gov't, P.H.S.  Valine/ANALOGS &
       DERIVATIVES/CHEMISTRY  JOURNAL ARTICLE

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