A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site.

Abstract

We have observed a high correlation between the intermolecular interaction energy (Einter) calculated for HIV-1 protease inhibitor complexes and the observed in vitro enzyme inhibition. A training set of 33 inhibitors containing modifications in the P1' and P2' positions was used to develop a regression equation which relates Einter and pIC50. This… (More)

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@article{Holloway1995APP, title={A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site.}, author={M. Katharine Holloway and Jonathan M Wai and Thomas A. Halgren and Paula M D Fitzgerald and Joseph P Vacca and Bruce D. Dorsey and R Bronson Levin and William J. Thompson and Li Chen and S. Jane Desolms}, journal={Journal of medicinal chemistry}, year={1995}, volume={38 2}, pages={305-17} }