Genetic algorithm for the design of molecules with desired properties

Journal of Computer-Aided Molecular Design

Volumn 16, Issue 8-9, 2002, Pages 551-567

  Kamphausen, Stefan ^b   Höltge, Nils ^b   Wirsching, Frank ^a   Morys Wortmann, Corinna ^a,b   Riester, Daniel ^a,b   Goetz, Ruediger ^b   Thürk, Marcel ^b   Schwienhorst, Andreas ^a  

^a Inst fuer Mikrobiologie und Genetik   (Germany)

^b Novel Science International GmbH   (Germany)

Author keywords

Computer assisted drug discovery; de novo design; Genetic algorithm; Peptide library; Thrombin inhibitor screening

Indexed keywords

BIOINFORMATICS; DESIGN; DIGITAL LIBRARIES; ENZYMES; ITERATIVE METHODS; MOLECULES; PEPTIDES; SYNTHESIS (CHEMICAL);

COMPUTER ASSISTED; COMPUTER-ASSISTED DRUG DISCOVERY; DE NOVO DESIGN; DESIGN CYCLE; DRUG DISCOVERY; INHIBITOR SCREENINGS; PEPTIDE LIBRARY; PROPERTY; THROMBIN INHIBITOR SCREENING; THROMBIN INHIBITORS;

GENETIC ALGORITHMS;

BIOPOLYMER; PEPTIDE LIBRARY; RNA; THROMBIN INHIBITOR;

ARTICLE; COMPUTER AIDED DESIGN; COMPUTER ANALYSIS; COMPUTER MODEL; COMPUTER PREDICTION; CONTROLLED STUDY; DRUG DESIGN; DRUG SYNTHESIS; EXPERIMENTAL DESIGN; FEASIBILITY STUDY; GENETIC ALGORITHM; MOLECULAR EVOLUTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; PROTEIN FOLDING; PROTEIN SYNTHESIS; RNA SEQUENCE; RNA STRUCTURE;

EID: 0036706734     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1021928016359     Document Type: Article

References (30)

1. Maddalena, D. J., Exp. Opin. Ther. Patents, 8 (1998) 249-258.
2. Holland, J. H., Adaptation in natural and artificial systems, MIT Press, Cambridge, MA, 1992.
3. Goldberg, D. E., Genetic Algorithms in Search, Optimization, and Machine Learning, Addison-Wesley Publishing Company, Inc., Reading, Massachusetts, 1989.
4. Terfloth, L. and Gasteiger, J., Drug Discovery Today, 6 (2001) S102-S108.
5. Glen, R. C. and Payne, A. W. R., J. Comp.-Aided Mol. Design, 9 (1995) 181-202.
6. Devillers, J. J., Chem. Inf. Comput. Sci., 36 (1996) 1061-1066.
7. So, S.-S. and Karplus, M. J., Med. Chem., 39 (1996) 1521-1530.
8. Tomandl, D., Schober, A. and Schwienhorst, A., J. Comp.-Aided Mol. Design, 11 (1997) 29-38.
9. Pohlheim, H. 1998, GEATbx: Genetic and Evolutionary Algorithm Toolbox for use with MATLAB Version 1.92. [http://www.geatbx.com/docu/algindex.html]
10. Illgen, K., Enderle, T., Broger, C. and Weber, L., Chem. Biol., 7 (2000) 433-441.
11. Weber, L., Wallbaum, S., Broger, C. and Gubernator, K., Angew. Chem., 107 (1995) 2452-2454.
12. Hofacker, I. L., Fontana, W. and Stadler, P. F., Monatshefte Chem., 125 (1994) 167-188.
13. Zuker, M., Nucl. Ac. Res., 9 (1981) 133-148.
14. Matthysse, S., Neurochem. Res., 16 (1991) 397-408.
15. Lin, C. Y., Hu, C. K. and Hansmann, U. H., Phys. Rev. E, 64 (2001) 052903.
16. Frank, R., Tetrahedron, 48 (1992) 9217-9232.
17. Bray, A. M., Maeji, N. J. and Geysen, H. M., Tetrahedron Lett., 31 (1990) 5811-5814.
18. Wirsching, F., Opitz, T., Dietrich, R. and Schwienhorst, A., Gene, 204 (1997) 177-184.
19. Berg, M. Methodenentwicklung und Etablierung von Fluoreszenzassays zur Wirkstoffsuche im 1536-Well Format, Universität Karlsruhe, Karlsruhe, 1998.
20. Lipinski, C. A., Lombardo, F., Dominy, B. W. and Feeney, P. J., Adv. Drug Delivery Rev., 23 (1997) 3-25.
21. Claeson, G., Blood Coag. Fibrinol., 5 (1994) 411-436.
22. Hauptmann, J. and Stürzebecher, J., Thrombosis Res., 93 (1999) 203-241.
23. Schneider, G. and Wrede, P., Biophys. J., 66 (1994) 335-344.
24. Eigen, M., Die Naturwissenschaften, 58 (1971) 465-523.
25. Eigen, M. and Schuster, P., Die Naturwissenschaften, 64 (1977) 541-565.
26. Barnett, L. J., Theor. Biol., subm. (2000).
27. Ochoa, G. and Harvey, I., In Banzhaf, W. and Reeves, C. (eds), Foundations of Genetic Algorithms, vol. 5. Morgan Kaufmann, San Francisco, 1999, pp. 245-264.
28. Douget, D., Thoreau, E. and Grassy, G. J., Comp.-Aid. Mol. Design, 14 (2000) 449-466.
29. Westhead, D. R., Clark, D. E., Frenkel, D., Li, J., Murray, C. W., Robson, B. and Waszkowycz, B., J. Comp.-Aid. Mol. Design, 9 (1995) 139-148.
30. Schneider, G., Lee, M.-L., Stahl, M., Schneider, P. J., Comp.-Aid. Mol. Design, 14 (2000) 487-494.