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. Author manuscript; available in PMC: 2021 Oct 13.
Published in final edited form as: J Chem Theory Comput. 2020 Sep 23;16(10):6377–6382. doi: 10.1021/acs.jctc.0c00543

Figure 1: Docking by MELD × MD successfully predicts bound structures in 23/30 cases.

Figure 1:

White panels show successful TOP1 predictions. Dark blue ones are not successes at the TOP1 level. (Green) Native ligand pose, superimposed on receptor Cα atom. (Red) MELD × MD predicted ligand poses. (Left 10 panels): DOCK by itself produces a native-like pose and rank it as TOP1, even without MELD × MD. (Right 20 panels): DOCK by itself fails to rank a native-like pose as TOP1.