Strategies for lead discovery: application of footprint similarity targeting HIVgp41.

ABSTRACT: A highly-conserved binding pocket on HIVgp41 is an important target for development of anti-viral inhibitors. Holden et al. (Bioorg. Med. Chem. Lett.2012, 22, 3011) recently reported 7 experimentally-verified leads identified through a computational screen to the gp41 pocket in conjunction with a new DOCK scoring method (termed FPS scoring) developed in our laboratory. The method employs molecular footprints based on per-residue van der Waals interactions, electrostatic interactions, or the sum. In this work, we critically examine the gp41 screening results, prioritized using different scoring methods, in terms of two main criteria: (1) ligand pose properties which include footprint and energy score decompositions, MW, number of rotatable bonds, ligand efficiency, formal charge, and volume

SUBMITTER: Holden PM 

PROVIDER: S-EPMC3913180 | biostudies-literature | 2014 Jan

REPOSITORIES: biostudies-literature