Blind prediction of HIV integrase binding from the SAMPL4 challenge.

ABSTRACT: Here, we give an overview of the protein-ligand binding portion of the Statistical Assessment of Modeling of Proteins and Ligands 4 (SAMPL4) challenge, which focused on predicting binding of HIV integrase inhibitors in the catalytic core domain. The challenge encompassed three components--a small "virtual screening" challenge, a binding mode prediction component, and a small affinity prediction component. Here, we give summary results and statistics concerning the performance of all submissions at each of these challenges. Virtual screening was particularly challenging here in part because, in contrast to more typical virtual screening test sets, the inactive compounds were tested because they were thought to be likely binders, so only the very top predictions performed significantly bette

SUBMITTER: Mobley DL 

PROVIDER: S-EPMC4331050 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature