A New Graph-Based Molecular Descriptor Using the Canonical Representation of the Molecule

Table 8

Retrieval results of top 1% for data set DS3.

Activity index	GBMD	SMILE	PCFP	ALOGP	MACCS	EPFP4	CDKFP
9249	14.64	16.00	10.11	11.71	11.45	15.44	13.6
12455	5.81	7.18	6.81	3.94	4.94	6.27	6.23
12464	3.17	9.40	11.13	9.31	19.62	8.65	11.61
31281	16.38	16.19	12.19	22.29	21.05	17.33	16.48
43210	9.58	9.16	4.6	5.84	10.06	6.98	7.04
71522	7.56	4.36	6.27	3.71	5.38	6.62	5.75
75721	26.91	19.54	22.09	17.8	19.39	22.24	22.33
78331	6.83	5.81	4.16	3.97	6.08	4.55	5.09
78348	12.73	4.70	3.58	4.24	3.27	4.29	3.69
78351	11.05	14.46	12.69	8.32	13.32	15.01	15.49
Mean	11.47	10.68	9.36	9.11	11.46	10.74	10.73
Bold cells	5	2	0	1	2	0	1