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

Table 9

Retrieval results of top 5% for data set DS3.

Activity index	GBMD	SMILE	PCFP	ALOGP	MACCS	EPFP4	CDKFP
9249	24.19	28.04	16.23	20.51	21.97	29.63	21.46
12455	10.21	12.55	11.87	8.03	9.26	8.51	9.39
12464	7.2	18.69	22.96	19.8	39.01	18.19	21.69
31281	25.62	27.52	23.9	33.24	40.19	34.95	27.71
43210	10.4	20.38	11.42	14.05	18.61	12.63	13.19
71522	14.1	9.17	12.86	8.5	12.02	13.89	10.92
75721	35.72	27.18	29.72	29.15	27.86	30.79	30.76
78331	14.38	12.25	9.61	9.26	13.75	10.17	9.43
78348	27.14	9.33	7.43	9.72	8.6	10.47	9.01
78351	12.93	16.61	15.03	10.58	12.89	16.7	16.16
Mean	18.19	18.17	16.1	16.28	20.42	18.59	16.97
Bold cells	4	2	0	0	3	2	0