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

Table 12

Retrieval results of top 1% and 5% for data set DS1 compared with LWDOSM and Lingo-DOSM.

Activity index	Top 1%			Top 5%
	GBMD	LINGO-DOSM	LWDOSM	GBMD	LINGO-DOSM	LWDOSM
31420	60.93	61.1	73.21	82.74	84.82	94.23
71523	26.49	26.1	20.4	52.92	50.11	43.5
37110	20.84	17.37	12.18	31.47	28.19	23.8
31432	40.71	38.63	36.03	74.24	75.27	68.18
42731	16.86	11.86	14.34	28.84	21.62	27.51
6233	8.16	11.46	9.36	18.28	25.73	16.32
6245	5.75	4.66	5.98	13.69	10.92	14.92
7701	10.86	10.38	8.98	24.61	22.99	24.31
6235	7.83	10.34	8.23	19.35	26.43	21.42
78374	8.03	12.01	11.66	15.8	18.3	20.4
78331	6.09	5.8	4.79	13.51	10.16	12.98
Mean	19.32	19.06	18.65	34.13	34.04	33.42
Bold cells	7	3	2	6	3	3