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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 7:

Figure 7:

Performance of training and testing with and without cross-docked poses. Def2018 models were trained on either the clustered cross-validated PDBbind General set or the CrossDocked2020 set. They were then evaluated on either the PDBbind General set, the CrossDocked2020 set without counterexamples, or only the full CrossDocked2020 set. Note that each test set here is unique, due to varying splits of PDBbind General having different overlap with CrossDocked2020