This work was performed as part of the RELIMO-project, which is funded by the German Federal Ministry for Education, Science, Research, and Technology (BMBF) under grant No. 0311623.

The authors are grateful to Dr Matthias Rarey from GMD-SCAI for kindly providing us with the Feature Tree distance matrix and for many valuable discussions. In addition, we would like to thank Dr Christian Lemmen from Combichem for making us familiar with the FlexS program.


1. Johnson, M.A. and Maggiora, G.M., Concepts and Applications ofMolecular Similarity, Wiley, New York, NY, 1990.

2. Brown, R.D. and Martin, Y.C., J. Chem. Inf. Comput. Sci., 36 (1999) 572.

3. Patterson, D.E., Cramer, R.D., Ferguson, A.M., Clark, R.D. and Weinberger, L.E., J. Med. Chem., 39 (1996) 3049.

5. Briem, H. and Kuntz, I.D., J. Med. Chem., 39 (1996) 3401.

6. DAYLIGHT, Version 4.62, DAYLIGHT Inc., Mission Viejo, CA.

7. ISIS, Version 2.1.4, Molecular Design Ltd., San Leandro, CA.

8. Weinstein, J.N., Kohn, K.W., Grever, M.R., Viswanadhan, V.N., Rubinstein, L.V., Monks, A.P., Scudiero, D.A., Welch, L., Koutsoukos, A.D., Chiausa, A.J. and Paull, K.D., Science, 258 (1992) 447.

9. Weinstein, J.N., Myers, T.G., O'Connor, P.M., Friend, S.H., Fornace, A.J., Kohn, K.W., Fojo, T., Bates, S.E., Rubinstein, L.V., Anderson, N.L., Buolamwini, J.K., van Osdol, W.W., Monks, A.P., Scudiero, D.A., Sausville, E.A., Zaharevitz, D.W., Bunow, B., Viswanadhan, V.N., Johnson, G.S., Wittes, R.E. and Paull, K.D., Science, 275 (1997) 343.

10. Kauvar, L.M., Higgins, D.L., Villar, H.O., Sportsman, J.R., Engqvist-Goldstein, A., Bukar, R., Bauer, K.E., Dilley, H. and Rocke, D.M., Chem. Biol., 2 (1995) 107.

11. Dixon, S.L. and Villar, H.O., J. Chem. Inf. Comput. Sci., 38 (1998) 1192.

12. a. DOCK, Version 3.5, University of California, San Francisco, CA.

b. Kuntz, I.D., Blaney, J.M., Oatley, S.J., Langridge, R. and Ferrin, T.E., J. Mol. Biol., 161 (1982) 269.

c. Shoichet, B.K., Bodian, D.L. and Kuntz, I.D., J. Comput. Chem., 13 (1992) 380.

d. Meng, E.C., Shoichet, B.K. and Kuntz, I.D., J. Comput. Chem., 13 (1992) 505.

13. Bernstein, F.C., Koetzle, T.F., Williams, G.J.B., Meyer Jr., E.F., Brice, M.D., Rodgers, J.R., Kennard, O., Shimanouchi, T. and Tasumi, M., J. Mol. Biol., 112 (1977) 535.

14. Lessel, U.F. and Briem, H., J. Chem. Inf. Comput. Sci., 40 (2000) 246.

15. Rarey, M., Kramer, B., Lengauer, T. and Klebe, G., J. Mol. Biol., 261 (1996) 470.

16. Ghuloum, A.M., Sage, C.R. and Jain, A.N., J. Med. Chem., 42 (1999) 1739.

18. Lemmen, C., Lengauer, T. and Klebe, G., J. Med. Chem., 41 (1998) 4502.

19. SUGAL Genetic Algorithm package, Version 2.1, written by Dr Andrew Hunter at the University of Sunderland, U.K.

20. Sadowski, J., Schwab, C.H. and Gasteiger, J., CORINA 3D-Structure Generator Program description, 1997.

21. Gasteiger, J. and Marsili, M., Tetrahedron, 36 (1980) 3219.

22. Lemmen, C., Hiller, C. and Lengauer, T., J. Comput.-Aided Mol. Design, 12 (1998) 491.

23. a. Rarey, M. and Dixon, J.S., J. Comput.-Aided Mol. Design, 12 (1998) 471. b.

24. SYBYL, Version 6.5.3, HQSAR Module, Tripos Inc., St. Louis, MO.

25. DOCK, Version 4.0, University of California, San Francisco, CA.

26. Ginn, C.M.R., Ranade, S.S., Willett, P. and Bradshaw, J., In: Arabnia, H.R. and Zhu, D. (Eds.) Proceedings of the International Conference on Multisource-Multisensor Information Fusion, Fusion'98, CSREA Press, 1998, pp. 307-313.

Perspectives in Drug Discovery and Design, 20: 245-264, 2000. KLUWER/ESCOM

© 2000 Kluwer Academic Publishers. Printed in the Netherlands.

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