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. Author manuscript; available in PMC: 2022 Jan 25.
Published in final edited form as: J Chem Inf Model. 2020 Dec 21;61(1):46–66. doi: 10.1021/acs.jcim.0c00866

Figure 6.

Figure 6.

Comparing DeepAffinity+, DeepRelations, and Gao’s method in the generalizability of affinity prediction (RMSE and Pearson’s r) and contact prediction (AUPRC and AUROC) to molecules unlike training data. A horizontal dashed line indicates the performance of a random predictor.