Computational identification of new TKI as potential noncovalent reversible EGFR inhibitors: VHTS, molecular docking, DFT study and molecular dynamic simulation.

The mutations concerned with non-small cell lung cancer involving epidermal growth factor receptor of tyrosine kinase family have primarily targeted. In this study, we employed a scalable high-throughput virtual screening (HTVS) framework and a targeted compound library of over 50.000 Erlotinib-derived compounds as noncovalent reversible EGFR inhibitors.