In order to decrease the clinical side effects of Gefinitib, firstly, the structure of Gefinitib was optimized based on the analyzing result of hydrophobic rings distribution in the active site. Secondly, based on a small molecule library, the Gefinitib structure and the pharmacophore were optimized and obtained 34 optimized structures. Finally, 3 drug molecules that have better indicators and less drug toxicity than Gefinitib were screened based on the calculations of molecular docking, pharmacokinetics, toxicity prediction and molecular dynamics simulation.
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