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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

Table 5.

Summary of Scoring Performances Among Three Structure-free Methods (including Our DeepAffinity+ and DeepRelations and Eighteen Structure-based Methods

JAK2 (subchallenge 3) TIE2 (subchallenge 4)
rankinga method(s) T ρ ranking method(s) τ ρ
1–5 5 structure-based methods in D3R 0.16–0.71 0.25–0.86 1 structure-free DeepAffinity+ (ours) 0.65 0.79
6 structure-free DeepRelations (ours) 0.15 0.21 2 structure-free DeepRelations (ours) 0.61 0.72
6 1 structure-based method in D3R 0.13 0.32 2 structure-free Gao et al. 0.60 0.74
8–18 11 structure-based methods in D3R −0.31–0.05 −0.50–0.05 2 2 structure-based methods in D3R 0.57 0.74–0.76
19 structure-free DeepAffinity+ −0.36 −0.47 6–21 16 structure-based methods in D3R −0.57–0.50 −0.69–0.67
20 structure-free Gao et al. −0.42 −0.54
21 1 structure-based method in D3R −0.56 −0.70
a

The 18 structure-based methods participated in the D3R subchallenges and were assessed officially. The three structure-free methods were assessed post hoc.