Predicting pK a values from EEM atomic charges

Table 6 Comparison of the quality criteria and statistical criteria for the training set, test set and complete set for some selected charge calculation approaches

5d EEM QSPR model employing Svob2007_chal2 EEM parameters:
Complete set:
R ²	RMSE	s	F	Number of molecules
0.920	0.629	0.647	269	74
Cross-validation:
Cross-	Training set					Test set
validation					Number of					Number of
step	R ²	RMSE	s	F	molecules	R ²	RMSE	s	F	molecules
1	0.9283	0.5211	0.5498	137	59	0.9202	1.0754	1.3884	21	15
2	0.9210	0.6538	0.6899	124	59	0.9029	0.5394	0.6963	17	15
3	0.9191	0.6442	0.6796	120	59	0.9275	0.5823	0.7517	23	15
4	0.9207	0.6244	0.6588	123	59	0.9271	0.6878	0.8880	23	15
5	0.9274	0.6302	0.6643	138	60	0.9008	0.6678	0.8834	15	14
5d EEM QSPR model employing Ouy2009_elemF EEM parameters:
Complete set:
R ²	RMSE	s	F	Number of molecules
0.8866	0.7501	0.7825	106	74
Cross-validation:
Cross-	Training set					Test set
validation					Number of					Number of
step	R ²	RMSE	s	F	molecules	R ²	RMSE	s	F	molecules
1	0.8936	0.6349	0.6698	89	59	0.8704	1.2857	1.6598	12	15
2	0.8953	0.7526	0.7940	91	59	0.8018	0.7802	1.0072	7	15
3	0.8908	0.7481	0.7893	86	59	0.8647	0.7983	1.0306	12	15
4	0.8821	0.7614	0.8033	79	59	0.9154	0.7481	0.9658	19	15
5	0.8956	0.7557	0.7966	93	60	0.8089	0.8396	1.1107	7	14

ISSN: 1758-2946