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

Table 10

Rankings of various types of descriptors based on Kendall 𝑊 test results: Top 1 and 5%.

Data set	Recall type	𝑊	𝑃	Ranking
DS1	Top 1%	0.599	<0.01	GBMD > CDKFP > SMILE > EPFP4 = MACCS > PCFP > ALOGP
	Top 5%	0.372	<0.01	GBMD > SMILE > CDKFP > MACCS > EPFP4> ALOGP > PCFP
DS2	Top 1%	0.503	<0.01	CDKFP > EPFP4 > GBMD > SMILE > MACCS > ALOGP > PCFP
	Top 5%	0.443	<0.01	EPFP4 > CDKFP > MACCS > GBMD > ALOGP > SMILE > PCFP
DS3	Top 1%	0.189	<0.01	GBMD > EPFP4 = CDKFP = SMILE > MACCS > PCFP > ALOGP
	Top 5%	0.141	<0.01	EPFP4 > GBMD > MACCS > CDKFP > PCFP > SMILE > ALOGP