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

Fig 2

Distribution of △Goff for structures in different quality categories (Target 47).

(A) △Goff distributions using 1, 2 or 5 replicate MD simulations (left to right). Each includes four bars for high, medium, acceptable and incorrect structures, from left to right, respectively. (B) Direct comparison within each quality category, and crystal structure. Each quality category contains three bars, showing the △Goff distribution using 1, 2 and 5 replicates, from left to right, respectively. Corresponding plots for the other Targets can be found in S2 Fig.

Fig 2