title: Ligand design package (Ludi--MSI) applied to known inhibitors of the HIV-1 protease. Test of performance.
abstract: Performance of the Ludi (Insight II--MSI, ver. 98.0) program for computer-aided Ligand Design was tested using four crystallographic complexes of inhibitors with the HIV-1 protease. Possibility of reconstruction of the side chains and the peptide bond of the inhibitors, as well as attempt to construct de novo the central parts of these inhibitors, starting from the native structure of the enzyme, was studied. Results points that Ludi, although helpful, is merely initial tool for computer aided drug design. Moreover, some improvement of the program code is needed.
authors: Interdisciplinary Centre of Mathematical & Computational Modelling, University of Warsaw, 5A Pawińskiego Str., 02-106 Warsaw, Poland.
authors: R
authors: R
authors: Bogacewicz
authors: J
authors: J
authors: Trylska
authors: M
authors: M
authors: Geller
mesh_terms: D015195:Drug Design; D016333:HIV Protease / Q000737:chemistry*; D017320:HIV Protease Inhibitors / Q000737:chemistry*; D008024:Ligands; D012984:Software; D013816:Thermodynamics
chemical_list: D017320:HIV Protease Inhibitors; D008024:Ligands; D016333:HIV Protease