Fig. 2

The TS-ensECBS and pharmacophore scores of the candidate molecules tested using an in vitro binding assay. The output score obtained from the TS-ensECBS model and PharmaDB screening for the molecules verified via the in vitro binding assay are shown. a MEK1 and b EPHB4. c all in vitro binding assay results (percentage of control (POC) values) are represented by a heat map where the lower POC value indicates a higher binding affinity. * indicates the molecules were also selected to assess MEK1 inhibitory activity. The activity values were derived from the POC value of the in vitro binding assay. [100 – POC] value is considered as the activity value shown. A lower POC value likely represents a higher binding affinity because the lowest percentage of the control in solid support means there was competition between a test molecule and an immobilized molecule for binding to the kinase