caa a22 4500 469053372 CHVBK 20180323132836.0 cr unu---uuuuu 170328e19921201xx s 000 0 eng 10.1007/BF00126217 doi (NATIONALLICENCE)springer-10.1007/BF00126217 Böhm Hans-Joachim BASF AG, Central Research, 6700, Ludwigshafen, Germany aut LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads [Elektronische Daten] [Hans-Joachim Böhm] Summary: Recent advances in a new method for the de novo design of enzyme inhibitors are reported. A new set of rules to define the possible nonbonded contacts between protein and ligand is presented. This method was derived from published statistical analyses of nonbonded contacts in crystal packings of organic molecules and has been implemented in the recently described computer program LUDI. Moreover, LUDI can now append a new substituent onto an already existing ligand. Applications are reported for the design of inhibitors of HIV protease and dihydrofolate reductase. The results demonstrate that LUDI is indeed capable of designing new ligands with improved binding when compared to the reference compound. 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 6/6(1992-12-01), 593-606 0920-654X 6:6<593 1992 6 10822 https://doi.org/10.1007/BF00126217 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00126217 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Böhm Hans-Joachim BASF AG, Central Research, 6700, Ludwigshafen, Germany aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/6(1992-12-01), 593-606 0920-654X 6:6<593 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer