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. Author manuscript; available in PMC: 2022 Mar 8.
Published in final edited form as: J Chem Inf Model. 2020 Sep 10;60(9):4200–4215. doi: 10.1021/acs.jcim.0c00411

Figure 6:

Figure 6:

Clustered cross-validation performance of the Def2018 model trained with our various datasets. Training and testing set size increases along the horizontal axis. Note, as each test set is distinct the performance of each method cannot be directly compared. Instead compare with performance relative to Vina