Fig. 7
From: DockStream: a docking wrapper to enhance de novo molecular design
Distributions of the highest Tanimoto similarities for the top compounds compared to known actives and decoys provided in the DEKOIS 2.0 dataset [26]. REINVENT-DockStream using Glide with LigPrep against COX2 (PDB ID: 1CX2) was ran in triplicate. The top 150 compounds from each experiment were pooled and duplicates removed, resulting in 298 unique top compounds. Each of these compounds were compared to each active (40 total) or decoy (1200 total) and the highest Tanimoto similarity kept. a Highest Tanimoto similarity analysis for the COX2 actives. The most similar compound achieved a Tanimoto similarity of 0.937 compared to the ‘Known Active’. b Highest Tanimoto similarity analysis for the COX2 decoys. The most similar compound achieved a Tanimoto similarity of 0.631 to the ‘Known Decoy’