caa a22 4500 469053275 CHVBK 20180323132836.0 cr unu---uuuuu 170328e19920201xx s 000 0 eng 10.1007/BF00124387 doi (NATIONALLICENCE)springer-10.1007/BF00124387 Böhm Hans-Joachim Central Research, BASF AG, D-6700, Ludwigshafen, Germany aut The computer program LUDI: A new method for the de novo design of enzyme inhibitors [Elektronische Daten] [Hans-Joachim Böhm] Summary: A new computer program is described, which positions small molecules into clefts of protein structures (e.g. an active site of an enzyme) in such a way that hydrogen bonds can be formed with the enzyme and hydrophobic pockets are filled with hydrophobic groups. The program works in three steps. First it calculates interaction sites, which are discrete positions in space suitable to form hydrogen bonds or to fill a hydrophobic pocket. The interaction sites are derived from distributions of nonbonded contacts generated by a search through the Cambridge Structural Database. An alternative route to generate the interaction sites is the use of rules. The second step is the fit of molecular fragments onto the interaction sites. Currently we use a library of 600 fragments for the fitting. The final step in the present program is the connection of some or all of the fitted fragments to a single molecule. This is done by bridge fragments. Applications are presented for the crystal packing of benzoic acid and the enzymes dihydrofolate reductase and trypsin. ESCOM Science Publishers B.V, 1992 Enzymes nationallicence Enzyme inhibitors nationallicence Molecular modeling nationallicence Drug design nationallicence De novo design nationallicence Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/1(1992-02-01), 61-78 0920-654X 6:1<61 1992 6 10822 https://doi.org/10.1007/BF00124387 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00124387 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Böhm Hans-Joachim Central Research, BASF AG, D-6700, Ludwigshafen, Germany aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/1(1992-02-01), 61-78 0920-654X 6:1<61 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer