Statistical-based database fingerprint: chemical space dependent representation of compound databases

Table 1 Selected datasets from the epigenomic database

Dataset	Number of compounds	Intra-set similarity median (Tc)		Average “1” bits		Number of “1” bits in DFP		Number of “1” bits in SB-DFP
Dataset	Number of compounds	MACCS^a	ECFP4^b	MACCS^a	ECFP4^b	MACCS^a	ECFP4^b	MACCS^a	ECFP4^b
BRD2	234	0.569	0.152	56.0	54.3	53	27	67	229
BRD3	246	0.573	0.153	56.6	54.6	53	26	73	231
BRD4	477	0.486	0.133	55.9	52.8	47	14	71	333
CREBBP	105	0.694	0.276	56.1	53.9	52	36	50	185
DNMT1	127	0.403	0.115	55.4	51.7	50	13	62	281
EHMT2	61	0.636	0.228	62.4	55.7	62	41	56	167
EP300	57	0.425	0.106	58.2	55.7	53	11	56	285
HDAC10	190	0.514	0.165	53.2	50.6	50	17	46	272
HDAC11	137	0.494	0.156	51.2	50.8	48	16	42	229
HDAC1	2740	0.453	0.149	53.2	51.4	51	15	63	499
HDAC2	767	0.447	0.149	50.3	48.4	46	13	53	336
HDAC3	669	0.474	0.147	52.6	50.3	49	13	54	356
HDAC4	452	0.427	0.135	50.4	46.4	42	10	49	248
HDAC5	112	0.455	0.153	47.3	44.1	39	13	26	176
HDAC6	1374	0.474	0.149	54.3	49.8	48	13	62	415
HDAC7	112	0.489	0.165	50.4	45.8	43	12	28	197
HDAC8	864	0.500	0.153	54.9	51.2	50	12	52	398
HDAC9	102	0.494	0.169	52.6	47.4	46	13	29	190
KAT2B	55	0.583	0.179	50.8	37.3	46	13	44	99
KDM1A	241	0.380	0.143	44.8	46.2	31	21	31	216
KDM4C	88	0.359	0.101	48.8	40.3	41	10	38	158
L3MBTL1	50	0.804	0.551	42.2	36.8	37	27	37	56
L3MBTL3	89	0.731	0.404	40.4	36.6	37	26	35	83
MAP3K7	96	0.539	0.137	57.1	60.5	59	35	45	190
MGEA5	67	0.683	0.316	54.2	39.6	48	19	42	126
NCOA1	51	0.350	0.105	45.5	43.3	34	11	18	132
NCOA3	157	0.368	0.109	47.7	44.6	39	10	26	166
PRMT1	61	0.395	0.076	53.0	53.5	41	9	40	239
Average	350	0.507	0.178	52	48	46	18	46	232

ISSN: 1758-2946