2.3. Validation of Docking Protocol

The easyROC [58] was used to generate the receiver operating characteristic (ROC) curve. The ROC curve was used to validate the ability of Autodock Vina to discriminate between active and decoy compounds. The SMILES of the eleven inhibitors served as inputs for the generation of 50 decoys each via Directory of Useful Decoys (DUD-E) [59]. Each decoy has similar physicochemical properties to a known inhibitor but is chemically distinct [59]. A total of 561 compounds comprising 11 actives and 550 decoys were screened against the p38 MAPK structure. The 11 actives comprised the known inhibitors of p38 MAPK.