Large-scale computational drug repositioning to find treatments for rare diseases

Performance assessment for the recognition of pockets binding similar ligands. The performance of eMatchSite alone and including virtual screening, labeled as eMatchSite/VS, is evaluated with BEDROC against the Huang dataset and compared to that of a random classifier. The Huang dataset contains ligand-bound and unbound structures. Boxes end at the quartiles Q1 and Q3, the horizontal line in a box is the median, and whiskers point at the farthest points that are within 3/2 times the interquartile rang