Table 2.

Best enrichment factor optimization algorithm (EFO)-based equations as developed by docking simulations on the two considered hM2 structures. Equations based on the combination of the two proteins were omitted because they were identical to those produced by 4MQT only.

Utilized Protein (PDB Id)	Score Types	Equation	EF 1%
3UON	Best scores	1.00 ContactsNORM_HEVATMS_Best + 0.031 ChemPLP_Best − 0.014 PLP_Best a	24.09
3UON	Mean scores	1.00 ChemPLP_Mean − 0.75 PLP_Mean − 3.42 PLP95NORM_HEVATMS_Mean	48.18
3UON	Means + ranges	1.00 MLPINS_Range + 0.08847263 ChemPLP_Mean − 1.51 PLP95NORM_HEVATMS_Mean	51.62
4MQT	Best scores	1.00 ChemPLPNORM_HEVATMS_Best + 0.0073 PLP_Best − 4.00 PLP95NORM_HEVATMS_Best	65.39
4MQT	Mean scores	1.00 ChemPLPNORM_HEVATMS_Mean − 4.13 PLP95NORM_HEVATMS_Mean + 1.60 XScore_HM_Mean	65.39
4MQT	Means + ranges	1.00 ContactsNORM_WEIGHT_Range + 0.37 ChemPLPNORM_WEIGHT_Mean − 0.030 PLP95NORM_HEVATMS_Mean	68.83

^a For sake of clarity, the suffixes best, mean and range refer to best score value, score average and score range, respectively. Similarly, the subscripts NORM_HEVATMS and NORM_WEIGHT stand for normalized score values per the number of heavy atoms and weight, respectively.