Extended Data Fig. 2: Comparisons of the distribution of docking scores.

a–d, The distribution of docking scores of tested molecules for hit rate curves against σ₂ (left column) and D₄ (right column) receptors. All tested molecules are grouped based on docking score bins. The distributions are shown in box plots for a, net electrostatic energy, b, ligand desolvation energy, c, van der Waals (vdW) energy and d, delta ligand desolvation energy after recalculating atomic desolvation energy based on the docked pose. e–h, Comparison of hit rates and affinities achieved by combined docking score and human inspection and these achieved by docking score alone. e, Overall hit rates for selecting compounds from the first 3 scoring bins by each strategy: human prioritization and docking score (orange), or docking score alone (blue). Hit rate is the ratio of active compounds/tested compounds; the raw numbers appear at the top of each bar. f, Hit rates for selecting compounds at different scoring ranges by each strategy: human prioritization and docking score (orange) or docking score alone (blue). g, Distribution of the binding affinity level among the hits from e (top panel). We measured competition binding curves for 14 docking hits from human prioritization and docking score, and 7 hits from the docking score alone. These are divided into three affinity ranges: <5 nM; 5 nM–50 nM; >50 nM; Distribution of the binding affinity level among the hits from all different scoring ranges (bottom panel). We measured competition binding curves for 14 docking hits from human prioritization and docking score, and 17 hits from the docking score alone. h. Hit-rate curve comparison with/without human picks. The hit rate without human picks at the top plateau is 39% and at the bottom plateau is 0%, and the docking score (dock₅₀) and slope at the maximum (slope₅₀) are -46.5 kcal mol⁻¹ and -3.5% per kcal mol⁻¹, respectively

Source data.