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

Table 4

Retrieval results of top 1% for data set DS1.

Activity index	GBMD	SMILE	PCFP	ALOGP	MACCS	EPFP4	CDKFP
31420	60.93	53.69	26.13	22.06	28.65	34.75	41.8
71523	26.49	26.84	9.61	13.72	14.71	14.29	19.6
37110	20.84	15.52	12.38	9.26	17.99	18.8	18.74
31432	40.71	34.96	15.55	16.52	24.52	22.81	25.75
42731	16.86	16.20	9.63	6.05	8.18	10.08	12.27
6233	8.16	7.30	6.8	7.98	8.8	8.35	9.47
6245	5.75	5.47	4.11	3.66	4.94	5.61	7.21
7701	10.86	7.79	4.62	5.86	7.39	6.75	7.77
6235	7.83	7.43	4.27	6.22	6.91	6.55	8.29
78374	8.03	7.92	13.16	7.81	6.02	8.01	10.64
78331	6.09	5.98	5.13	4.11	6.33	4.94	5.72
Mean	19.32	17.19	10.13	9.39	12.22	12.81	15.21
Bold cells	6	1	1	0	1	0	3