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A Priori Prediction of Activity for HIV-1 Protease Inhibitors Employing Energy Minimization in the Active Site

โœ Scribed by Holloway, M. Katharine; Wai, Jenny M.; Halgren, Thomas A.; Fitzgerald, Paula M. D.; Vacca, Joseph P.; Dorsey, Bruce D.; Levin, Rhonda B.; Thompson, Wayne J.; Chen, L. Jenny; deSolms, S. Jane; Gaffin, Neil; Ghosh, Arun K.; Giuliani, Elizabeth A.; Graham, Samuel L.; Guare, James P.; Hungate, Randall W.; Lyle, Terry A.; Sanders, William M.; Tucker, Thomas J.; Wiggins, Mark; Wiscount, Catherine M.; Woltersdorf, Otto W.; Young, Steven D.; Darke, Paul L.; Zugay, Joan A.


Book ID
127059311
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
17 KB
Volume
39
Category
Article
ISSN
0022-2623

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## Abstract We have developed a simple approach for the evaluation of the free energies of inhibitor binding to the protease of the human immunodeficiency virus (HIVโ€1 PR). Our algorithm is based on the observation that most groups that line the binding pockets of this enzyme are hydrophobic in nat