Computational design of new cyclic urea inhibitors for improved binding ofHIV-1 aspartic protease

We report in this paper the design, by means of computational techniques, o f new cyclic urea inhibitors of the HIV aspartic protease, The relationship between the complexation energies of the enzyme with known inhibitors and the experimentally determined log K-i have been studied and used to predict inhibition constants for new inhibitors. (C) 2000 Academic Press.