Table 2 Performance of PSO‐OA and literature similarity functions

From: Optimization and visualization of the edge weights in optimal assignment methods for virtual screening

	AUC				BEDROC				awROCE_5%
Target	PSO	OA	ECFP	FAP4D	PSO	OA	ECFP	FAP4D	PSO	OA	ECFP	4DFAP
ACE	0.947	0.728	0.815	0.882	0.678	0.459	0.420	0.521	15.6	11.9	11.8	11.6
AChE	0.906	0.713	0.795	0.762	0.704	0.445	0.788	0.521	13.0	5.0	11.9	8.6
CDK2	0.765	0.521	0.510	0.776	0.279	0.162	0.116	0.212	6.3	3.0	1.7	4.0
COX2	0.963	0.879	0.853	0.892	0.881	0.630	0.627	0.810	15.5	8.4	7.3	11.7
EGFr	0.738	0.670	0.756	0.990	0.593	0.364	0.743	0.918	8.5	5.5	12.3	17.8
FXa	0.865	0.440	0.626	0.652	0.420	0.065	0.046	0.094	8.5	1.8	1.2	2.9
HIVRT	0.690	0.519	0.630	0.575	0.134	0.221	0.316	0.252	3.3	3.0	3.9	2.3
InhA	0.946	0.542	0.747	0.668	0.777	0.486	0.628	0.611	16.7	8.3	9.7	8.7
P38	0.801	0.444	0.266	0.674	0.252	0.093	0.096	0.070	10.3	4.0	1.7	3.0
PDE5	0.720	0.499	0.424	0.667	0.308	0.228	0.208	0.351	4.5	5.5	2.1	4.5
PDGFrb	0.851	0.481	0.437	0.640	0.633	0.216	0.139	0.145	12.7	4.4	3.7	4.1
SRC	0.789	0.454	0.356	0.496	0.398	0.138	0.001	0.066	10.1	4.7	0.0	3.1
VEGFr2	0.853	0.354	0.391	0.684	0.329	0.121	0.063	0.169	8.6	2.6	0.8	3.5
avg.rank	1.23	3.54	3.15	2.08	1.54	3.08	3.08	2.31	1.30	2.77	3.23	2.69

¹AUC, BEDROC, and awROCE_5% performance of the PSO‐OA (PSO), OA, ECFP, and 4DFAP. Bold values indicate the best results on the corresponding data set and metric whereas italics indicate results that are statistically indistinguishable from the best result. The last row contains the average rank of the corresponding approach with respect to the metric and the other approaches.

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