Fig. 4

Virtual screening benchmarks of Vina against the DUD-E dataset. Ranking accuracy using the default and optimized box size is evaluated by the enrichment factor for the top (a) 1 % and (b) 10 % of the ranked library, (c) Boltzmann-Enhanced Discrimination of Receiver Operating Characteristics, (d) the area under the enrichment curve, and (e) the top fraction of the ranked library that contains 50 % of actives. The results obtained for experimental pockets (black crosses) are compared to binding sites predicted by eFindSite (blue triangles). Green areas highlight those target proteins for which the optimized box size yields better results than the default protocol