Table 1.

Predicted binding affinities/scores and standard deviations for compounds A1–A7.

Compound	Binding Affinity Predicted by Docking Scoring Function, kcal/mol	Binding Probability Predicted by ML Scoring Function	Binding Energy Calculated by MM-PBSA, kcal/mol
A1	−12.8 ± 0.1	0.61 ± 0.1	−32.5 ± 10.3
A2	−12.4 ± 0.2	0.70 ± 0.1	−36.3 ± 9.8
A3	−12.4 ± 0.1	0.62 ± 0.1	−30.8 ± 9.2
A4	−11.7 ± 0.1	0.24 ± 0.1	−28.1 ± 9.6
A5	−12.6 ± 0.2	0.15 ± 0.1	−29.1 ± 9.7
A6	−12.5 ± 0.1	0.46 ± 0.1	−31.2 ± 8.0
A7	−12.6 ± 0.1	0.56 ± 0.1	−32.0 ± 8.8