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

Table 14

Retrieval results of top 1% and 5% for data set DS3 compared with LWDOSM and Lingo-DOSM.

Activity index	Top 1%			Top 5%
	GBMD	LINGO-DOSM	LWDOSM	GBMD	LINGO-DOSM	LWDOSM
9249	14.64	15.48	9.84	24.19	26.9	16.24
12455	5.81	9.81	8.29	10.21	14.62	14.86
12464	3.17	5.32	4.8	7.2	11.27	12.1
31281	16.38	16.19	12.1	25.62	27.33	21.9
43210	5.58	4.56	6.07	10.4	10.4	15.19
71522	3.56	2.36	2.98	7.1	5.89	6.34
75721	26.91	22.96	23.67	35.72	28.17	33.4
78331	6.83	9.57	7.59	14.38	15.48	16.88
78348	12.73	7.09	7.69	27.14	13.9	18.05
78351	11.05	10.31	8.24	12.93	12.97	11.46
Mean	10.66	10.36	9.13	17.48	16.69	16.64
Bold cells	6	4	1	4	3	3