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. Author manuscript; available in PMC: 2018 Apr 24.
Published in final edited form as: J Chem Inf Model. 2017 Apr 11;57(4):942–957. doi: 10.1021/acs.jcim.6b00740

Figure 18.

Figure 18

An example, PDB 3MYG, of a complex from the PDBbind core set where the CNN model correctly top-ranks a low RMSD pose (0.96A) and V ina does not (12.7lA). The crystal pose is shown as magenta sticks and the two docked poses are visualized using the CSAR trained CNN model.