Machine intelligence-driven framework for optimized hit selection in virtual screening

Table 2 PS-driven DNNs classification performance: the comparison of classification performance of the PS-driven DNNs/DL framework for hit/lead optimization employing PS module

Algorithm	Dataset	Accuracy	Sensitivity	Specificity	AUC-ROC
PS-driven Deep Neural Networks (DNNs/DL)	Internal evaluation (x')^a	0.818	0.913	0.824	0.812
PS-driven Deep Neural Networks (DNNs/DL)	Small independent validation dataset^b	0.859	0.872	0.822	0.884

^aTotal of 175 (81 inhibitors and 94 non-inhibitors) partitioned into 7:3 classified as Internal test set (x')
^b46 (35 inhibitors and 11 non-inhibitors) classified as small independent validation dataset

ISSN: 1758-2946