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

Fig 1

Distribution of △Goff over all structures vs. interface quality parameter I_rms (Target 47).

Each dot represents one structure in the Score_set of Target 47. The x axis shows the RMSD of backbone atoms of interface residues between docking decoys and crystal structures (I_rms); the y axis shows △Goff which describes the predicted binding strength. Same plots for other targets are in S1 Fig.

Fig 1