Table S7.

Summary of important structural fingerprints ranked by the MDGI

Rank	Fingerprint	Structure	Fingerprint occurrence		MDGI
			Actives	Inactives
1	KRFP4541		98	43	9.197
2	KRFP2428		84	56	3.610
3	KRFP3668		15	2	2.312
4	KRFP0610		362	1,685	2.227
5	KRFP3616		16	10	1.813
6	KRFP3405		31	332	1.563
7	KRFP0223		3	134	1.400
8	KRFP2650		5	0	1.119
9	KRFP1945		9	1	1.021
10	KRFP0018		7	29	0.727
11	KRFP0605		284	1,182	0.588
12	KRFP1144		5	80	0.587
13	KRFP0566		55	84	0.581
14	KRFP0344		301	935	0.572
15	KRFP3025		458	1,874	0.511
16	KRFP3561		2	58	0.407
17	KRFP3713		29	247	0.391
18	KRFP0496		0	49	0.382
19	KRFP2200		2	0	0.381
20	KRFP0621		246	776	0.341
21	KRFP3152		1	62	0.320
22	KRFP3966		7	13	0.302
23	KRFP3081		0	70	0.278
24	KRFP3920		5	9	0.214
25	KRFP4261		3	73	0.185
26	KRFP3369		189	789	0.161
27	KRFP0677		236	1,026	0.155
28	KRFP0508		1	1	0.137
29	KRFP2264		85	167	0.131
30	KRFP3602		4	52	0.123

Abbreviation: MDGI, mean decrease of Gini index.