Investigating molecular dynamics-guided lead optimization of EGFR inhibitors

Title
Investigating molecular dynamics-guided lead optimization of EGFR inhibitors
Authors
Keywords
EGFR, Molecular docking, Molecular dynamics, Ligand binding free energy calculation, MM/GBSA, Small-molecule inhibitor, Pyrido[2,3-, d, ]pyrimidine, Hit-to-lead optimization
Journal
BIOORGANIC & MEDICINAL CHEMISTRY
Volume 24, Issue 4, Pages 768-778
Publisher
Elsevier BV
Online
2015-12-29
DOI
10.1016/j.bmc.2015.12.046

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