An Infrastructure to Mine Molecular Descriptors for Ligand Selection on Virtual Screening

Table 2

Evaluation metric results of the first set of data mining experiments for validating the proposed architecture. Columns 1 and 2 detail the decision tree experiment. Column 3 corresponds to the accuracy value of the respective decision tree. Column 4 is the size of the tree. Columns 5 and 6 are the RMSE and MAE metrics. Column 7 is the 𝐹-measure obtained in each induced decision tree.

Classes	Method	Accuracy	Size	RMSE	MAE	FM
2	1	75	11	0.45	0.27	0.75
	2	75	11	0.45	0.27	0.75
3	1	61.84	19	0.47	0.27	0.62
	2	73.32	18	0.44	0.21	0.73
4	1	58.78	17	0.36	0.25	0.59
	2	64.47	19	0.40	0.19	0.65