Data on drug resistance described by researchers at State University of New York

"Clinical use of ATP-competitive inhibitors of the epidermal growth factor receptor (EGFR) kinase domain can lead to all acquired drug resistant mutant L858R&T790M which dramatically reduces binding affinity relative to a prevalent cancer causing mutation L858R, In this study, we have used molecular dynamics (MD) computer simulations, free energy calculations (MM-GBSA method), and per-residue footprint analysis to characterize binding of three inhibitors (erlotinib, gefitinib, and AEE788) with wildtype EGFR and three mutants. The goal is to characterize how variation in structure and energy correlate with changes in experimental activities and to deduce origins of drug resistance,"...

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