The use of interaction energy and solvation entropy to rank order docked ligand-protein complexes for lead optimization: Application to thermolysin inhibitors

Medicinal Chemistry Research

Volumn 9, Issue 7-8, 1999, Pages 501-512

  Shen, Jian ^a   Pearlstein, Robert A ^a   Vaz, Roy J ^a   Kominos, Dorothea ^a   Effland, Richard C ^a  

^a SANOFI   (France)

Author keywords

[No Author keywords available]

Indexed keywords

LIGAND; THERMOLYSIN;

ARTICLE; BINDING AFFINITY; COMPLEX FORMATION; COMPUTER PROGRAM; CONFORMATIONAL TRANSITION; DRUG DESIGN; ENTROPY; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN INTERACTION; SOLVATION;

EID: 0033381875     PISSN: 10542523     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (27)

1. 1. Kuntz, I. D.,: Meng, E. C.; Shoichet, B. K. Acc. Chem. Res. 1994, 27, 117-123.
2. 2. Cohen, F. E.; Bamborough, P. Current Opinion in Structure Biology 1996, 6, 236-241.
3. 3. Marrone, T. J.; Briggs, J. M.; McCammon, J. A. Annu. Rev. Pharmacol. Toxicol. 1997, 37, 71-90.
4. 4. Kuntz, I. D.; Blaney, J. M.; Oatley S. J. Langridge, R.; Ferrin, T. E. J. Mol. Biol. 1982, 161, 269-288.
5. 5. Bohm, H-J. J. Compt.-Aided Mol. Design 1992, 6, 593-606.
6. 6. Judson, R. In: Reviews of Computational Chemistry, Vol. 10. Lipkowitz, K. B.; Boyd, D. B. (Eds), VCH Publishers, (1997)
7. 7. Jones, G.; Willett, P.; Glen, R. C.; Leach, A. R.; Talor, R. J. Mol. Biol. 1997, 267, 727-748.
8. 8. Totrov, M.; Abagyan, R. Protein 1997, Suppl 1, 215-220.
9. 9. Head, D. H.; Smythe, M. L.; Oprea, T. I.; Waller, C. L.; Green, S. M.; Marshall, G. R. J. Am. Chem. Soc. 1996, 118, 3959-3969.
10. 10. Eldridge, M. D.; Murray, C. W.; Auton, T. R. Paolini, G. V.; Mee, R. P. J. Compt.-Aided Mol. Design 1997, 11, 425-445.
11. 11. Muegge, I.; Martin, Y. C. J. Med. Chem. 1999, 42, 791-804.
12. 12. Ajay; Murcko, M. A. J. Med. Chem. 1995, 38, 4953-4967.
13. 13. Holloway, M. K. Perspectives in Drug Discovery and Design 1998, 9/10/11, 63-84.
14. 14. Knegtel, R. M. A.; Grootenhuis, P. D. J. Perspectives in Drug Discovery and Design 1998, 9/10/11, 99-114.
15. 15. Weber L. T.; Harrison, R. W. Perspectives in Drug Discovery and Design 1998, 9/10/11, 115-127.
16. 16. Bartlett, P. A.; Marlowe, C. K. Science 1987, 235, 569-571.
17. 17. Bartlett, P. A.; Marlowe, C. K. Biochemistry 1987, 26, 8553-8561.
18. 18. Holden, H. M.; Tronrud, D. E.; Monzingo, A. F.; Weaver, L. H.; Matthews, B. W. Biochemistry 1987, 26, 8542-8552.
19. 19. Tronrud, D. E.; Holden, H. M.; Matthews, B. W. Science 1987, 235, 571-574.
20. 20. Morgan, B. P.; Scholtz, J. M.; Ballinger, M. D.; Zipkin, I. D.; Bartlett, P. A. J. Am. Chem. Soc. 1991, 113, 297-307.
21. 21. Bash, P. A; Singh, U. C.; Brown, F. K.; Langridge, R.; Kollman, P. A. Science 1987, 235, 574-576.
22. 22. Merz, K. M.; Kollman, P. A. J. Am. Chem. Soc. 1989, 111, 5649-5658.
23. 23. Shen, J.; Wendoloski, J. J. Protein Science 1995, 4, 373-381.
24. 24. Shen, J. J. Med. Chem. 1997, 40, 2953-2958.
25. 25. Halgren, T. J. Am. Chem. Soc. 1990, 112, 4710-4723.
26. 26. Ben-Naim, A.; Marcus, Y. J. Chem. Phys. 1984, 81, 2016-2027.
27. 27. Holloway, M. K.; Wai, J. M.; Halgren, T. A.; Fitzgerald, P. M.; Vacca, J. P.; Dorsey, B. D.; Levin, R. B.; Thompson, W. J.; Chen, L. J.; deSolms, S. J.; Gaffin, N.; Ghosh, a. K.; Giuliani, E. A.; Graham, S. L.; Guare, J. P.; Hungate, R. W.; Lyle, T. A.; Sanders, W. M.; Tucker, T. J.; Wiggins, M.; Wiscount, C. M.; Woltersdorf, O. W.; Young, S. D.; Darke, P. L.; Zugay, J. A. J. Med. Chem. 1995, 38, 305-317.