Figure 3.

Performances of Δ_vinaXGB, Δ_vinaRF₂₀ and Vina on LocalOpt. (A) Pearson correlation coefficient for scoring power. (B) Spearman correlation coefficient for ranking power. (C) Enhancement factor and (D) success rate for screening power at top 1% level. Performances of Δ_vinaXGB, Δ_vinaRF₂₀, and Vina are colored as orange, green, and blue. For each scoring function, performance on crystal structures (C, shown as reference), local optimized poses $({\mathrm{C}}_{\mathrm{o}})$, and local optimized poses with receptor-bound water molecules $({\mathrm{C}}_{\mathrm{o}}^{\mathrm{r}\mathrm{w}})$ are displayed from left to right with gradually changed color.