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

Table 7

Retrieval results of top 5% for data set DS2.

Activity index	GBMD	SMILE	PCFP	ALOGP	MACCS	EPFP4	CDKFP
7707	71.12	71.41	71.6	75.49	78.2	77.96	75.39
7708	83.42	98.26	90.32	99.74	97.23	100	100
31420	90.5	93.05	55.58	61.15	55.9	81.73	88.81
64100	87.45	89.64	81.64	85.82	98.45	95.64	94.55
64200	96.53	88.24	89.6	95.36	97.87	99.93	99.63
64220	83.63	72.77	67.41	65.27	78.39	99.91	99.82
64500	76.84	93.51	78.89	59.66	85.77	99.84	97.41
64300	90.32	47.92	40.64	56.24	83.12	99.84	99.6
65000	96.12	71.01	71.91	85.5	81.34	86.59	85.43
75755	97.09	97.53	96.81	98.04	86.96	97.8	98.13
Mean	87.30	82.33	74.44	78.23	84.32	93.92	93.88
Bold cells	1	1	0	0	2	6	2