Table 4.

Cross validation experiments for predicting the enzymatic-reaction likeness.

Chemical descriptors	Vector dimension	Diff-common L1SVM		Diff-only L1SVM		Baseline		Random
		AUC	AUPR	AUC	AUPR	AUC	AUPR	AUC	AUPR
KCF-S k3	53679	0.9841	0.2483	0.9827	0.1872	0.8254	0.0584	0.4981	0.0052
	10000	0.9839	0.2481	0.9824	0.1840	0.8299	0.0594	0.4985	0.0052
	1000	0.9814	0.2269	0.9773	0.1508	0.8397	0.0592	0.5006	0.0053
KCF-S k2	28152	0.9761	0.2144	0.9691	0.1330	0.8122	0.0503	0.4995	0.0053
	10000	0.9763	0.2148	0.9698	0.1366	0.8143	0.0501	0.4997	0.0053
	1000	0.9720	0.2012	0.9596	0.1029	0.8178	0.0481	0.4988	0.0053
KCF-S k1	11133	0.9702	0.1835	0.9620	0.1300	0.8184	0.0776	0.4962	0.0052
	10000	0.9699	0.1835	0.9600	0.1197	0.8187	0.0769	0.4960	0.0052
	1000	0.9676	0.1757	0.9475	0.0868	0.8208	0.0744	0.4963	0.0052
PubChem FP	879	0.9531	0.1341	0.9067	0.0571	0.8883	0.0667	0.5006	0.0052
MACCS FP	164	0.9275	0.0932	0.9097	0.0510	0.8200	0.0336	0.5001	0.0052
ATOM k3	99	0.9532	0.1362	0.9378	0.0703	0.8195	0.0492	0.4983	0.0052
BOND k3	973	0.9773	0.2023	0.9713	0.1319	0.8260	0.0546	0.5001	0.0053