Table 1 Evaluation and characterization of the BRD4 docking data fusion model.

From: Large-Scale Computational Screening Identifies First in Class Multitarget Inhibitor of EGFR Kinase and BRD4

Activity

Docking Score

S

SPC

ACC

ROC

EF0.1

EF1

EF20

Cutoff

Cutoff

Score*

5

−7

0.96

0.65

0.66

0.929

59.4

34.2

4.4

5

−8

0.60

0.96

0.95

6

−7

0.95

0.65

0.65

0.927

101.5

50.3

4.3

6

−8

0.68

0.95

0.95

  1. For different activity and docking score cutoffs, sensitivity (S), specificity (SPC), accuracy (ACC), ROC scores and enrichment factors at 0.1, 1 and 20 percent screened subset are shown. (*) To compute the ROC score, docking scores were used for rank ordering without a cutoff.
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