Table 1.

Statistics of ΔG values (kcal/mol) converted from ChEMBL data.

Data type	Average ΔG	σ [a]	ΔGmin [b]	ΔGmax [c]	RMSD [d]
Whole	−9.67	2.41	−18.51	−0.55	–
Ki/Kd	−9.30	1.69	−16.30	−1.34	1.55
IC50	−9.37	2.18	−18.51	−0.55	1.87
Activity	−0.88	5.74	−9.35	−4.11	2.58
%inhibition	−2.66	4.14	−9.35	−4.11	2.99

[a] The standard deviation of the whole observed data (kcal/mol). [b] The minimum ΔG value of the data set (kcal/mol). [c] The maximum ΔG value of the data set (kcal/mol). [d] The root mean square deviation (RMSD) of the multiply‐observed data for the same protein‐ligand pairs (kcal/mol)