Evaluation and Identification of the Neuroprotective Compounds of Xiaoxuming Decoction by Machine Learning: A Novel Mode to Explore the Combination Rules in Traditional Chinese Medicine Prescription

Table 4

Chemical structures of representative compounds predicted by two phenotypic screening models in XXMD.

ID	Name	Structure	Bayesian model		Bayesian model		Most similar compound in training sets
			(s-NB-1-LPFP6)		(s-NB-2-LPFP6)
			EstPGood	Prediction	EstPGood	Prediction
PubChemCID 21670038	5-O-methylvisammioside		0.993	TRUE	0.133	TRUE
CHEMBL 8260	Baicalein		0.999	TRUE	0.349	TRUE
CHEMBL 485818	Baicalein		1.000	TRUE	0.397	TRUE
PubChemCID 5281607	Chrysin		0.994	TRUE	0.183	TRUE
PubChemCID 441960	Cimifugin		0.881	TRUE	0.183	TRUE
CHEMBL 504256	Fangchinoline		0.828	TRUE	0.727	TRUE
CHEMBL 1734606	Prim-O-glucosylcimifugin		0.996	TRUE	0.101	TRUE
CHEMBL 176045	Tetrandrine		0.754	TRUE	0.787	TRUE
CHEMBL 16171	Wogonin		0.994	TRUE	0.416	TRUE
PubChemCID 12004622	Wogonoside		1.000	TRUE	0.441	TRUE