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CLUB-MARTINI: Selecting Favourable Interactions amongst Available Candidates, a Coarse-Grained Simulation Approach to Scoring Docking Decoys

Fig 3

Enrichment of acceptable or better structures.

For each of the 13 targets with acceptable or better decoys, two columns (from left to right) show the CAPRI Score_set and the top 100 in our rank of binding free energy calculation. Red, orange and yellow represent the fractions of high, medium and acceptable quality structures, respectively, of the number of the selected docking decoys. The ordering of the targets is based on the fraction of acceptable or better structures in each target; easy targets with a high fraction are on the left, hard targets with low fraction on the right. Note that for improved readability, the vertical scale decreases from left to right.

Fig 3