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

Table 5

Retrieval results of top 5% for data set DS1.

Activity index	GBMD	SMILE	PCFP	ALOGP	MACCS	EPFP4	CDKFP
31420	82.74	83.45	45.95	45.08	55.41	76.76	80.27
71523	52.92	57.04	19.73	33.38	29.97	33.31	37.92
37110	31.47	33.77	27.99	26.71	34.7	39.96	37.26
31432	74.24	66.27	33.73	39.37	48.29	41.01	51.46
42731	28.84	24.00	19.32	12.91	19.36	20.71	23.2
6233	18.28	14.94	17	20.47	24.07	20	19.92
6245	13.69	13.46	10.08	10.59	11.06	12.65	17.88
7701	24.61	19.92	11.62	13.6	22.34	17.69	18.86
6235	19.35	21.04	13.51	14.71	20.33	17.82	19.21
78374	15.8	13.05	18.1	14.71	11.73	12.59	15.11
78331	13.51	14.25	11.23	9.97	14.35	9.37	10.55
Mean	34.13	32.84	20.75	21.95	26.51	27.44	30.15
Bold cells	4	2	1	0	2	1	1