Effects of entropy on qsar equations for hiv-1 protease: 1. Using hydropathic binding descriptors. 2. Unrestrained complex structure optimizations

Medicinal Chemistry Research

Volumn 7, Issue 4, 1997, Pages 259-270

  Wei, David T ^a   Meadows, Justin C ^c   Kellogg, Glen Eugene ^a,b  

^a Virginia Commonwealth University   (United States)

^b VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

^c NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000919589     PISSN: 10542523     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (15)

1. Holloway, M.K.; Wai, J.M.; Halgren, T.A.; Fitzgerald, P.M.D.; 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.
2. Wireko, F.C., Kellogg, G.E.; Abraham, D.J. J. Med. Chem. 1991, 34, 758-767.
3. Kellogg, G.E., Semus, S.F.; Abraham, D.J. J. Comp. Aid. Molec. Des. 1991, 5, 545-552.
4. Kellogg, G.E., Joshi, G.S.; Abraham, D.J. Med Chem. Res. 1992, 1, 444-453.
5. Meng, E.C.; Kuntz, I.D.; Abraham, D.J.; Kellogg, G.E. J. Comp. Aid. Molec. Des. 1994, 8, 299-306.
6. HINT software package, eduSoft, LC, PO Box 1811, Ashland, VA, 23005 USA.
7. SYBYL Molecular Modeling Package, Tripos, Inc., 1699 S. Hanley Road, St. Louis, MO, 63144-2913 USA.
8. Levitt, M.; Perutz, M.F. J. Mol. Biol. 1988, 201, 751-754.
9. Gussio, R., Pattabiraman, N., Zaharevitz, D.W., Kellogg, G.E., Topol, I.A., Rice, W.G., Schaeffer, C.A., Erickson, J.W.; Burt, S.K. J. Med. Chem. 1996, 39, 1645-1650.
10. Hansch, C.; Leo, A.J. (1979). Substituent Constants for Correlation Analysis in Chemistry and Biology, John Wiley and Sons, Inc., New York.
11. Thompson, W.J.; Fitzgerald, P.M.D.; Holloway, M.K.; Emini, E.A.; Darke, P.L.; McKeever, B.M.; Schleif, W.A.; Quintero, J.C.; Zugay, J.A.; Tucker, T.J.; Schwering, J.E.; Homnick, C.F.; Nunberg, J.; Springer, J.P.; Huff, J.R. J. Med. Chem. 1992, 35, 1685-1701.
12. This result is slightly different from that in reference 1. There were 2 small modeling errors in the original data set that have been corrected for this work. (M.K. Holloway, personal communication).
13. There are no acid-acid interactions in these complexes as detected by HINT. This term is not included in the correlations or tables.
14. Abraham, D.J.; Kellogg, G.E.; Holt, J.M.; Ackers, G.K. J. Mol. Biol. (in press).
15. Wright, C.S.; Kellogg, G.E. Protein Science, 1996, 5, 1466-1476.