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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 9:

Figure 9:

Effect of counterexamples on Def2018 clustered cross-validated performance. The models were trained on the CrossDocked2020 set either without counterexamples (Iteration 0) or with counterexamples (Iteration 2). They were then evaluated on the test set without or with the counterexamples. Note same colors indicates the same test set.