Table 4. Performance of excellent models in the external validation set compared with the performance in cross-validation.

Model name	Q total	Q 1	Q 2	Q 3	Q 4
MACCS-SVM	0.772	0.812	0.848	0.682	0.772
Full_Des-SVM	0.839	0.879	0.913	0.773	0.696
CDK-SVM	0.821	0.812	0.935	0.773	0.652
Full_Des-kNN	0.790	0.758	0.848	0.727	0.783
KRFP-SVM	0.813	0.812	0.870	0.773	0.739
CDK-ANN	0.764	0.812	0.826	0.682	0.652
Pubchem-SVM	0.797	0.812	0.891	0.727	0.652
Full_Des-ANN	0.726	0.697	0.826	0.682	0.607
MACCS-RF	0.756	0.750	0.891	0.500	0.739
KRFP-ANN	0.805	0.781	0.891	0.773	0.696