A Priori Prediction of Activity for HIV-1 Protease Inhibitors Employing Energy Minimization in the Active Site
โ 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 (HIVโ1 PR). Our algorithm is based on the observation that most groups that line the binding pockets of this enzyme are hydrophobic in nat