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

Table 11

Numbers of bold cells for mean recall of actives using different descriptors: DS1-DS3 Top 1% and 5%.

Data set	GBMD	SMILE	PCFP	ALOGP	MACCS	EPFP4	CDKFP
	Top 1%
DS1	6	1	1	0	1	0	3
DS2	1	1	0	0	1	4	5
DS3	5	2	0	1	2	0	1
	Top 5%
DS1	4	2	1	0	2	1	1
DS2	1	1	0	0	2	6	2
DS3	4	2	0	0	3	2	0