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

Table 6

Retrieval results of top 1% for data set DS2.

Activity index	GBMD	SMILE	PCFP	ALOGP	MACCS	EPFP4	CDKFP
7707	60.39	60.87	43.69	64.56	63.35	72.52	72.82
7708	68.65	82.90	78	91.03	71.03	97.94	100
31420	64.59	68.56	39.05	37.91	29.61	43.14	49.2
64100	74.27	79.09	46.36	79.27	86.45	86.64	83.55
64200	83.2	67.13	69.68	81.59	83.72	91.14	91.03
64220	49.04	39.02	47.86	47.41	53.48	66.16	82.68
64500	59.66	65.69	46.26	30.94	52.99	78.49	67.9
64300	76.48	30.64	22.72	34.64	52.88	87.36	85.68
65000	80.18	62.14	45.97	65.06	57.88	75.45	70.34
75755	93.72	93.61	86.26	85.62	66.94	92.38	96.45
Mean	71.01	64.97	52.59	61.8	61.83	79.12	79.97
Bold cells	1	1	0	0	1	4	5