Fig. 5

The TS-ensECBS scores and predicted activity values from 3D-QSAR models. a and b 3D-QSAR pharmacophore models generated based on binding affinity experiments tested with the already reported inhibitors as well as negative molecules that were used earlier to validate the structure-based models. The highest fit value from any of the 3D-QSAR models was selected for each molecule. c and d Output scores obtained from the TS-ensECBS and 3D-QSAR models for inhibitors confirmed via the competitive binding assay and show activity-based comparisons. The log values of predicted 3D-QSAR activity scores were calculated based on experimental input values (used for 3D-QSAR model generation) for MEK1 and EPHB4. The lowest predicted activity log value from any of the 3D-QSAR models chosen for the target was selected for each molecule