. 2011 Nov 17;51(12):3180–3198. doi: 10.1021/ci200319e

Table 7. Performance of Scorpion Scoring Function in Ranking Ligand Affinities of the Training Sets after Optimization with (S_Scorpion) and without (S_pairwise) Network Terms, and in Comparison with Predictions Using the Number of Ligand Heavy Atoms Only^a.

	Neuraminidase (I)	PDE10 (II)	Diverse (III)	Activity cliffs (IV)
	ρ	ρ	ρ	ΔP
S_Scorpion	0.61	0.51	0.60	0.52 (0.48)
S_pairwise	0.49	0.54	0.54	0.74 (0.71)
no. of heavy atoms	0.22	0.55	0.60	1.06 (0.92)

For data sets I–III, Spearman rank correlation coefficients are given (higher is better). For data set IV, the average absolute error over all pair comparisons is shown (lower is better), where P can be pIC₅₀, pK_i, or pK_d. Numbers in parentheses are the results for the publicly available subset of IV, i.e., without structures 9−12 of Table 5.

Table 7. Performance of Scorpion Scoring Function in Ranking Ligand Affinities of the Training Sets after Optimization with (SScorpion) and without (Spairwise) Network Terms, and in Comparison with Predictions Using the Number of Ligand Heavy Atoms Onlya.

Table 7. Performance of Scorpion Scoring Function in Ranking Ligand Affinities of the Training Sets after Optimization with (S_Scorpion) and without (S_pairwise) Network Terms, and in Comparison with Predictions Using the Number of Ligand Heavy Atoms Only^a.