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

Table 13

Retrieval results of top 1% and 5% for data set DS2 compared with LWDOSM and Lingo-DOSM.

Activity index	Top 1%			Top 5%
	GBMD	LINGO-DOSM	LWDOSM	GBMD	LINGO-DOSM	LWDOSM
7707	60.39	60.29	54.71	71.12	71.21	70.34
7708	68.65	86.77	82	83.42	97.87	93.29
31420	64.59	66.77	66.91	90.5	84.81	93.18
64100	74.27	79	93.27	87.45	98.45	98.73
64200	83.2	86.16	86.07	96.53	99.55	99.77
64220	49.04	71.4	68.6	83.63	98.85	92.23
64500	59.66	76.66	74.65	76.84	99.77	95.56
64300	76.48	92.65	73.52	90.32	100	91.28
65000	80.18	51.19	51.06	96.12	78.24	67.8
75755	93.72	97.89	96.3	97.09	98.06	97.91
Mean	71.01	76.86	74.71	87.3	92.68	90
Bold cells	2	7	2	1	6	3