De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks

Journal of Computer-Aided Molecular Design

Volumn 14, Issue 5, 2000, Pages 487-494

  Schneider, Gisbert ^a   Lee, Man Ling ^a   Stahl, Martin ^a   Schneider, Petra ^a  

^a F HOFFMANN LA ROCHE LTD   (Switzerland)

Author keywords

De novo design; Diversity; Docking; Genetic algorithm; Peptide mimetic; Pharmacophore; Similarity; Thrombin; Virtual screening

Indexed keywords

ARCHITECTURAL DESIGN; ENZYMES; GENETIC ALGORITHMS; MOLECULES; PHARMACODYNAMICS; STOCHASTIC SYSTEMS; STRUCTURAL DESIGN; TOPOLOGY;

BUILDING BLOCKES; DE NOVO DESIGN; DIVERSITY; DOCKING; MOLECULAR ARCHITECTURE; PEPTIDE MIMETIC; PHARMACOPHORES; SIMILARITY; THROMBIN; VIRTUAL SCREENING;

PEPTIDES;

PEPTIDE; THROMBIN INHIBITOR;

ALGORITHM; ARTICLE; CHEMICAL REACTION; COMPUTER AIDED DESIGN; DRUG DESIGN; DRUG STRUCTURE; EVOLUTION; MOLECULAR MIMICRY; PHARMACOPHORE; PRIORITY JOURNAL; STOCHASTIC MODEL; SYNTHESIS;

EID: 0034130399     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008184403558     Document Type: Article

References (23)

1. Böhm, H.-J., J. Comput.-Aided Mol. Design, 12 (1998) 309.
2. Kubinyi, H., J. Recept. Signal Transduct. Res., 19 (1999) 15.
3. Willett, P., Trends Biotechnol., 13 (1995) 516.
4. Schneider, G., Schrödl, W., Wallukat, G., Nissen, E., Rönspeck, G., Müller, J., Wrede, P. and Kunze, R., Proc. Natl. Acad. Sci. USA, 95 (1998) 12179.
5. Walters, W.P., Stahl, M.T. and Murcko, M.A., Drug Discov. Today, 3 (1998) 160.
6. Wrede, P., Landt, O., Klages, S., Fatemi, A., Hahn, U. and Schneider, G., Biochemistry, 37 (1998) 3588.
7. Böhm, H.-J., Banner, D.W. and Weber, L., J. Comput.-Aided Mol. Design, 13 (1999) 51.
8. Lewell, X.Q., Judd, D.B., Watson, S.R and Hann, M.M., J. Chem. Inf. Comput. Sci., 38 (1998) 511.
9. Kaiser, B., Hauptmann, J., Weiss, A. and Markwardt, F., Biomed. Biochim. Acta, 44 (1985) 1201.
10. Bode, W., Turk, D. and Sturzebecher, J., Eur. J. Biochem., 193 (1990) 175.
11. Mohler, M.A., Refino, C.J., Chen, S.A., Chen, A.B. and Hotchkiss, A.J., Thromb. Haemost., 56 (1986) 160.
12. Rechenberg, I., Evolutionsstrategie - Optimierung technischer Systeme nach Prinzipien der biologischen Evolution (extended edition 1994), Frommann-Holzboog, Stuttgart, 1973.
13. Willett, P., Barnard, J.M. and Downs, G.M., J. Chem. Inf. Comput. Sci., 38 (1998) 983.
14. Schneider, G. and Wrede, P., Prog. Biophys. Mol. Biol., 70 (1998) 175.
15. Schneider, G., Neidhart, W., Giller, T. and Schmid, G., Angew. Chem. Int. Ed. Engl., 38 (1999) 2894.
16. Walters, W.P., Ajay and Murcko, M.A., Curr. Opin. Chem. Biol., 3 (1999) 384.
17. Schneider, G., Schuchhardt, J. and Wrede, P., Biol. Cybern., 74 (1996) 203.
18. Grootenhuis, P.D. and Karplus, M., J. Comput.-Aided Mol. Design, 10 (1996) 1.
19. Wiley, M.R. and Fisher, M.J., Exp. Opin. Ther. Patents, 7 (1997) 1265.
20. Rarey, M., Wefing, S. and Lengauer, T., J. Comput.-Aided Mol. Design, 10 (1996) 41.
21. Banner, D.W. and Hadváry, P., Biol. Chem., 266 (1991) 20085.
22. Gerber, P.R. and Müller, K., J. Comput.-Aided Mol. Design, 9 (1995) 251.
23. Bohacek, R.S. and McMartin, C., Curr. Opin. Chem. Biol., 1 (1997) 157.