Document 0731
 DOCN  M9490731
 TI    A novel computational tool for automated structure-based drug design.
 DT    9411
 AU    Bohm HJ; BASF AG, Central Research, Ludwigshafen, Germany.
 SO    J Mol Recognit. 1993 Sep;6(3):131-7. Unique Identifier : AIDSLINE
       MED/94338754
 AB    The computer program LUDI for automated structure-based drug design is
       described. The program constructs possible new ligands for a given
       protein of known three-dimensional structure. This novel approach is
       based upon rules about energetically favourable non-bonded contact
       geometries between functional groups of the protein and the ligand which
       are derived from a statistical analysis of crystal packings of organic
       molecules. In a first step small fragments are docked into the protein
       binding site in such a way that hydrogen bonds and ionic interactions
       can be formed with the protein and hydrophobic pockets are filled with
       lipophilic groups of the ligand. The program can then append further
       fragments onto a previously positioned fragment or onto an already
       existing ligand (e.g., a lead structure that one seeks to improve). It
       is also possible to link several fragments together by bridge fragments
       to form a complete molecule. All putative ligands retrieved or
       constructed by LUDI are scored. We use a simple scoring function that
       was fitted to experimentally determined binding constants of
       protein-ligand complexes. LUDI is a very fast program with typical
       execution times of 1-5 min on a work station and is therefore suitable
       for interactive usage.
 DE    Animal  Binding Sites  *Drug Design  Evaluation Studies  Human  HIV
       Protease Inhibitors/CHEMISTRY  In Vitro  Ligands  Protein Binding
       *Software  Trypsin/METABOLISM  JOURNAL ARTICLE

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