Journal of Cheminformatics

Table 2 Site of metabolism prediction results, top-k%

From: Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers

Data	Bond		Top-3%				Top-2%				Top-1%
set	depth		PRW	RASCAL	NB		PRW	RASCAL	NB		PRW	RASCAL	NB
	4		92	88	81		83	83	71		71	71	39
2C9	5		87	88	81		86	85	70		76	75	43
	6		92	90	85		88	88	74		77	76	50
	4		92	94	79		89	88	66		66	77	53
2D6	5		93	92	83		90	91	73		73	78	45
	6		95	93	78		91	90	69		77	78	46
	4		89	89	64		83	82	51		67	69	26
3A4	5		89	85	61		84	82	47		69	69	28
	6		89	87	64		85	83	50		72	70	27

Table shows the prediction results in terms of the % of the data sets where a SoM is identified in the top-k predictions (top-k%).

Back to article page

ISSN: 1758-2946

Contact us

Submission enquiries: journalsubmissions@springernature.com