Fig. 2: Total number of hits and enrichments.
From: Ultra-large library screening with an evolutionary algorithm in Rosetta (REvoLd)
We tested REvoLd against five different protein targets, namely Tyrosyl (A), Orexin 1 (B), Muscarinic M1 (C), Y1 Receptor (D) and ABL1 (E). We combined the results of 20 independent REvoLd runs against each target into single hit lists and removed duplicates with a Tanimoto similarity of 1.0. A molecule is to be considered a hit if its score is below a given hit limit. The total number of hits from REvoLd for various hit limits is shown (purple) together with the number of hits from a random sample (orange) on a logarithmic scale. REvoLd tested in total between 49,000 and 76,000 molecules; the random samples always consisted of 100,000 molecules. Therefore, we additionally plot the normalized enrichment of REvoLd over the random sample for various hit limits.
