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Table 1 Performance of ML models on the train set

From: Prospective virtual screening combined with bio-molecular simulation enabled identification of new inhibitors for the KRAS drug target

Model

Accuracy

Sensitivity

Specificity

MCC

Precision

Recall

KNN

94%

0.95

0.94

0.82

0.74

0.86

SVM

94%

0.92

0.95

0.84

0.83

0.90

RF

98%

0.96

0.99

0.95

0.97

0.97

GNB

92%

0.85

0.94

0.77

0.70

0.90

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BMC Chemistry

ISSN: 2661-801X

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