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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 2: Assessing MELD × MD predictions for all 30 complexes.

Figure 2:

MELD × MD TOP1 predictions for all 30 complexes are partitioned into 4 different groups based the fraction of true contact and ligand root-mean-square distance(LRMSD). The average binding pocket flexibility across all complexes in each groups are accessed using interface root-mean-square distance (IRMSD) and the corresponding bar plot is shown on top.