Table 2.

Best performing four-descriptor models predicting Wnt-Fzd CRD binding energy

Number	Model	RMSEtrain	RMSEtest	InExptrain	InExptest
		kcal/mol	kcal/mol	%	%
1	ΔG = 0.0038165 × AP_calRW − 0.22506 × MMGBSA dG Bind vdW − 0.24626 × HBOND2 − 0.049875 × FIREDOCK_AB − 3.3475	0.23	0.27	80	75
2	ΔG = 0.0021829 × AP_calRWp − 0.22111 × MMGBSA dG Bind vdW − 0.20861 × HBOND2 − 0.08699 × ROSETTADOCK − 7.7974	0.30	0.23	73	75