Combinatorial docking and combinatorial chemistry: Design of potent non- peptide thrombin inhibitors

Journal of Computer-Aided Molecular Design

Volumn 13, Issue 1, 1999, Pages 51-56

  Böhm, Hans Joachim ^a   Banner, David W ^a   Weber, Lutz ^a  

^a F HOFFMANN LA ROCHE LTD   (Switzerland)

Author keywords

Combinatorial; De novo design; Docking; Scoring functions; Thrombin

Indexed keywords

BIOCHIPS; CHEMICAL REACTIONS; ENZYMES;

AMIDE BOND; COMBINATORIAL; COMBINATORIAL CHEMISTRY; COMPUTATIONAL ALGORITHM; DE NOVO DESIGN; DOCKING; SCORING FUNCTIONS; SINGLE-STEP; THROMBIN; THROMBIN INHIBITORS;

BINDING ENERGY;

DOCKING PROTEIN; THROMBIN INHIBITOR; TRYPSIN;

ALGORITHM; ARTICLE; BINDING AFFINITY; CHEMICAL REACTION; COMPUTER AIDED DESIGN; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG STRUCTURE; DRUG SYNTHESIS; ENZYME INHIBITOR COMPLEX; MOLECULAR WEIGHT; PRIORITY JOURNAL;

EID: 0040541621     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008040531766     Document Type: Article

References (23)

1. Babine, R.E. and Bender, S.L., Chem. Rev., 97 (1997) 1359.
2. Kaldor, S.W., Kalish, V.J., Davies, J.F., Shetty, B.V., Fritz, J.E., Appelt, K., Burgess, J.A., Campanale, K.M., Chirgadze, N.Y., Clawson, D.K., Dressmann, B.A., Hatch, S.D., Khalil, D.A., Kosa, M.B., Lubbehusen, P.P., Muesing, M.A., Patick, A.K., Reich, S.H., Su, K.S. and Tatlock, J.H., J. Med. Chem., 40 (1997) 3979.
3. Hubbard, R.E., Curr. Opin. Biotech., 8 (1997) 696.
4. Cohen, N.C., Blaney, J.M., Humblet, C., Gund, P. and Barry, D.C., J. Med. Chem., 33 (1990) 883.
5. Lewis, R.A. and Leach, A.R., J. Comput.-Aided Mol. Design, 8 (1994) 467.
6. Böhm, H.J., Prog. Biophys. Mol. Biol., 66 (1996) 197.
7. Rich, D.H., Bohacek, R.S., Dales, N.A., Glunz, P. and Ripka, A.S., Chimia, 51 (1997) 45.
8. Mack, H., Pfeiffer, T., Hornberger, W., Böhm, H.J. and Höffken, W., J. Enz. Inh., 9 (1995) 73.
9. Obst, U., Banner, D.W., Weber, L. and Diederich, F., Chem. Biol., 4 (1997) 287.
10. Böhm, H.J., In van de Waterbeemd, H., Testa, B. and Folkers, G. (Eds), Computer-assisted Lead Finding and Optimization, Wiley-VCH, Weinheim, 1997, p. 125.
11. Böhm, H.J., J. Comput.-Aided Mol. Design, 6 (1992) 61, 593.
12. Böhm, H.J., J. Comput.-Aided Mol. Design, 8 (1994) 243.
13. Böhm, H.J., J. Comput.-Aided Mol. Design, 10 (1996) 265.
14. The available chemicals directory can be obtained from MDL Information Systems, Inc., San Leandro, CA.
15. Sadowski, J., Rudolph, C. and Gasteiger, J., Tetrahedron Comput. Method., 3 (1990) 537.
16. Yan, I.Y, Slusher, R.M., Broom, A.D., Ueda, T. and Cheng, Y.C., J. Med. Chem., 31 (1988) 2137.
17. Hilpert, K., Ackermann, J., Banner, D.W., Gast, A., Gubernator, K., Hadvary, P., Labler, L., Müller, K., Schmid, G., Tschopp, T.B. and van de Waterbeemd, H., J. Med. Chem., 37 (1994) 3889.
18. Russo, G., Gast, A., Schlaeger, E.J., Angiolillo, A. and Pietropaolo, C., Protein Expr. Purif., 10 (1997) 214.
19. Kabsch, W., J. Appl. Crystallogr., 26 (1993) 795.
20. Brünger, A., 1992, X-PLOR v3.1 Manual (Yale University Press, New Haven, CT).
21. Banner, D.W. and Hadváry, P., J. Biol. Chem., 266 (1991) 20085.
22. Tucker, T.J., Lumma, W.C., Lewis, S.D., Gardell, S.J., Lucas, B.J., Baskin, E.P., Woltmann, R., Lynch, J.J., Lyle, E.A., Appleby, S.D., Chen, I., Dancheck, K.B. and Vacca, J.P., J. Med. Chem., 40 (1997) 1565.
23. Weber, L., Wallbaum, S., Broger, C. and Gubernator, K., Angew. Chem. Int. Ed. Engl., 34 (1995) 2280.