References

1. Shuker, S.B., Hadjuk, P.J., Meadows, R.P. and Fesik, S.W., Science, 274 (1996) 1531.

2. Hadjuk, P.J., Sheppard, G., Nettescheim, D.G., Olejniczak, E.T., Shuker, S.B.,Meadows, R.P., Steinman, D.H., Carrerra, Jr., G.M., Marcotte, P.A., Severein, J., Walter, K., Smith, H., Gubbins, E., Simmer, R., Holzman, T.F., Morgan, D.W., Davidsen, S.K., Summers, J.B. and Fesik, S.W., J. Am. Chem. Soc., 119 (1997) 5818.

3. See some representative reviews and examples: Jones, G. and Willet, P., Curr. Opin. Bio-technol., 6 (1995) 652; Lybrand, T.P., Curr Opin. Struct. Biol., 5 (1995) 224; Kuntz, I.D., Meng, E.C. and Schoichet, B.K., Acc. Chem. Res., 27 (1994) 117; Marrone, T.J., Briggs, J.M. and McCammon, J.A., Annu. Rev. Pharmacol. Toxicol., 37 (1997) 71; Makino, S. and Kuntz, I.D., J. Comput. Chem., 18 (1997) 1812.

4. See for example Straatsma, T. P., In Lipkowitz, K.B. and Boyd, D.B. (Eds.), Reviews of Computational Chemistry, VCH Publishers, Inc., New York, NY, 1996, chapter 2,

5. Bohm, H.-J., J. Comput.-Aided Mol. Design, 5 (1992) 61; Verlinde, C.L.M.J., Rudenko, G. and Hol, W.G.J., J. Comp. -Aided Mol. Design, 6 (1992) 13 1; Ho, C.M.W. and Marshall, G.R., J. Comput.-Aided Mol. Design, 7 (1993) 623; Tschinke, V. and Cohen, N.C., J. Med. Chem., 36 (1993) 3863; Rotstein, S.H. and Murcko, M.A., J. Med. Chem., 36 (1993) 1700; Eisen, M.B., Wiley, D.C., Karplus, M. and Hubbard, R., Proteins, 19 (1994) 199; Miranker, A. and Karplus, M., Proteins, 11 (1991) 29; Böhm, H.-J., Perspect. Drug Discov. Design, 3 (1995) 21; DeWitte, R.S. and Shakhnovich, E.I., J. Am. Chem. Soc., 118 (1996) 11733; Pearlman, D.A. and Murcko, M.A., J. Med. Chem., 39 (1996) 1651; Rarey, M., Kramer, B., Lengauer, T. and Klebe, G., J. Mol. Biol., 261 (1996) 470.

6. Van Duyne, G.D., Standaert, R.F., Karplus, P.A., Schreiber, S.L. and Clardy, J., Science, 252 (199) 839.

7. Becker, J.W., Marcy, A.I., Rokosz, L.L., Axel, M.G., Burbaum, J.J., Fitzgerald, P.M.D., Cameron, P.M., Esser, C.K., Hagmann, W.K., Hermes, J.D. and Springer, J.P., Protein Sci., 4 (1995) 1966.

8. Meng, E.C., Shoichet, B.K. and Kuntz, I.D., J. Comput. Chem., 13 (1992) 505; Luty, B.A., Wasserman, Z.R., Stouten, P.F.W., Hodge, C.N., Zacharias, M. and McCammon, J.A., J. Comput. Chem., 116 (1995) 454.

9. Stouten, P.F.W., Frommel, C., Nakamura, H. and Sander, C., Mol. Simul., 10 (1993) 97.

10. Manuscript in preparation.

11. Mayo, S.L., Olafson, B.D. and Goddard, W.A., J. Phys. Chem., 94 (1990) 8897.

12. Dewar, M.J.S. and Thiel, W., J. Am. Chem. Soc., 99 (1977) 4899; Dewar, M.J.S. and Thiel, W., J. Am. Chem. Soc., 99 (1977) 4907.

13. Stewart, J.J.P., Quantum Chemistry Program Exchange (QCPE), Program QCMP130, Department of Chemistry, Indiana University, Bloomington, IN, 1995.

14. Cornell, W.D., Cieplak, P., Bayly, C.I., Gould, I.R., Merz, K.M., Ferguson D.M., Spell-meyer, D.C., Fox, T., Caldwell, J.W. and Kollman, P.A., J. Am. Chem. Soc., 117 (1995) 5179.

15. Zacharias, M., Straatsma, T.P. and McCammon, J.A., J. Chem. Phys., 100 (1994) 9025.

16. Beutler, T.C., Mark, A.E., van Schaik, R.C., Gerber, P.R. and van Gunsteren, W.F., Chem. Phys. Lett., 222 (1994) 529.

17. Gehlhaar, D.K., Verkhivker, G.M., Rejto, P.A., Sherman, C.J., Fogel, D.B., Fogel, L.J. and Freer, S.T., Chem. Biol., 2 (1995) 317.

18. Gehlhaar, D.K., Bouzida, D. and Rejto, P.A., In Parrill, L.A. and Reddy, M.R. (Eds.), Rational Drug Design, ACS Symposium Series 719, American Chemical Society, Washington, DC, 1999, Chapter 19, p. 292.

19. Böhm, H.-J., J. Comput.-Aided Mol. Design, 8 (1994) 243.

20. Cabani, S., Gianni, P., Mollica, V. and Lepori, L., J. Solution Chem., 10 (1981) 563.

21. Hoffmann, R.W.,Angew. Chem. Int. Ed. Engl., 31 (1992) 1124.

23. Searle, M.S. and Williams, D.H., J. Am. Chem. Soc., 114 (1992) 10690.

Perspectives in Drug Discovery and Design, 20: 23 1-244, 2000. KLUWER/ESCOM

© 2000 Kluwer Academic Publishers. Printed in the Netherlands.

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