standard deviation; number of molecules;: experimental activity for compound S: N: i; : predicted activity for compound number of descriptors; mean square i; d: RMSD=root deviation; : number of molecules in the training; =number of molecules in the test set; and : calculated activities for in test set in regressions through the origin of against and against i . respectively; and : squared correlation coefficients for regressions through the origin in the test set of against and against . respectively; : average value for in the test set; : average value for in the test set;: modified squared correlation coefficient; : squared correlation coefficient between observed and predicted values for the test set.
S: standard deviation; N: number of molecules;: experimental activity for compound i; : predicted activity for compound i; d: number of descriptors; RMSD=root mean square deviation; : number of molecules in the training; =number of molecules in the test set; and : calculated activities for i in test set in regressions through the origin of against and against . respectively; and : squared correlation coefficients for regressions through the origin in the test set of against and against . respectively; : average value for in the test set; : average value for in the test set;: modified squared correlation coefficient; : squared correlation coefficient between observed and predicted values for the test set.