Structure-based grafting and identification of kinase-inhibitors to target mTOR signaling pathway as potential therapeutics for glioblastoma.

An integrated computational protocol is described to graft hundreds of inhibitor ligands from their complex crystal structures with cognate kinases into the active pocket of mTOR–kinase domain, and to virtually evaluate the binding strength of these inhibitors to their non-cognate target mTOR. Kinase assay is performed to solidify the findings suggested by computational investigations.