MoDeSuS: A Machine Learning Tool for Selection of Molecular Descriptors in QSAR Studies Applied to Molecular Informatics

Table 2

Predictive accuracy of external validation process over subsets 1C, 2C, and 3C by using Weka. The percentage of cases correctly classifies (%CC), the Matthews Correlation Coefficient (MCC), precision (PR), and recall (RC) values is reported.

	Subset_1C				Subset_2C				Subset_3C
Run	%CC	MCC	PR	RC	%CC	MCC	PR	RC	%CC	MCC	PR	RC
1	86.12	0.65	0.86	0.86	83.28	0.57	0.83	0.83	84.77	0.61	0.84	0.85
2	86.86	0.67	0.87	0.87	83.43	0.57	0.83	0.83	85.37	0.63	0.85	0.85
3	86.41	0.66	0.86	0.86	83.13	0.57	0.83	0.83	85.52	0.63	0.85	0.86
4	86.86	0.67	0.86	0.87	82.53	0.55	0.82	0.83	84.77	0.61	0.84	0.85
5	87.46	0.68	0.87	0.88	83.43	0.56	0.83	0.83	84.62	0.61	0.84	0.84
6	87.31	0.68	0.87	0.87	84.47	0.6	0.84	0.85	85.22	0.63	0.85	0.85
7	87.46	0.68	0.87	0.88	83.43	0.58	0.83	0.83	85.07	0.62	0.85	0.85
8	85.97	0.65	0.86	0.86	82.98	0.57	0.83	0.83	85.67	0.64	0.85	0.86
9	87.31	0.68	0.87	0.87	82.23	0.54	0.82	0.82	84.62	0.61	0.84	0.85
10	87.61	0.69	0.87	0.88	82.23	0.54	0.82	0.82	85.07	0.62	0.85	0.85
Avg.	87.00	0.67	0.87	0.87	83.00	0.57	0.83	0.83	85.00	0.62	0.85	0.85