. Author manuscript; available in PMC: 2014 Aug 26.

Published in final edited form as: J Chem Inf Model. 2013 Feb 12;53(8):1893–1904. doi: 10.1021/ci300604z

Table 2.

The results of forward selection and manual selection of scoring function terms. The average clustered cross-validation (R^ccv) is shown as a measure of performance. Correlations are shown as terms are added to the scoring function.

	Forward Selection with R^ccv				Manual Selection
	Docked Structures		Crystal Structures		Term	Docked R^ccv	Crystal R^ccv
	Term	R^ccv	Term	R^ccv	Term	Docked R^ccv	Crystal R^ccv
1	gauss(o=1.5,w=0.3)	0.581	gauss(o=1,w=0.3)	0.605	vdw	0.579	0.588
2	ad4_solvation(q=1)	0.626	ad4_solvation(q=1)	0.643	ad4_solvation(q=1)	0.623	0.638
3	repulsion(o=0.4)	0.646	repulsion(o=−0.4)	0.675	hydrogen_bond(b=0)	0.625	0.640
4	#torsions²	0.650	#torsions²	0.680	#torsions²	0.642	0.657
5	#hydrophobic_atoms	0.659	#hydrophobic_atoms	0.683	—	—	—