For P38α, poses were successfully generated for all but one ligand under all tested docking protocols. The core-constrained Glide protocol required setting a fallback core constraint threshold of 1 Å which resulted in several poses where the aryl fluoride motif differed from the modelled poses (Figure ). Vanilla Glide predicted the overall ligand position in accord with the modelled ligands, however 4 poses have the core out of plane compared to the reference, resulting in the aryl fluoride position also deviating from the reference. In the MCS Glide docking protocol, the experimental orientation of the aryl fluoride ring was predicted consistently with the modelled poses in all but two cases. The AutoDock Vina MCS workflow generated poses with the orientation overall matching that of the other protocols, but with greater deviations in the core position compared to all Glide protocols.