Extended Data Fig. 1: Ablation results for VS and analogs ranking tasks. | Nature Machine Intelligence

Extended Data Fig. 1: Ablation results for VS and analogs ranking tasks.

From: Generic protein–ligand interaction scoring by integrating physical prior knowledge and data augmentation modelling

Extended Data Fig. 1: Ablation results for VS and analogs ranking tasks.

a: VS performance is measured by 1.0% EF on DEKOIS2.0 (number of data points n = 81). The white points in the violin plots represent the means for each bin. b: Analogs ranking is measured by Spearman’s coefficient on LeadOpt (number of data points n = 8). The white points represent the average of coefficient values weighted by the number of ligands in each group (details on sample size for each group in Table 1).

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