Discovery of a Novel Mutant-Selective Epidermal Growth Factor Receptor Inhibitor Using an In Silico Enabled Drug Discovery Platform.

doi:10.1021/acs.jmedchem.4c01405

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Article

Discovery of a Novel Mutant-Selective Epidermal Growth Factor Receptor Inhibitor Using an In Silico Enabled Drug Discovery Platform.

Journal of medicinal chemistry - 26 Dec 2024

Igawa Hideyuki, Konst Zef A, Therrien Eric, Shelley Mee, Koldsø Heidi, Bos Pieter H, Negri Ana, Verras Andreas, Guo Jiaye, Dahlgren Markus K, Levinson Adam, Parr Brendan T, Kurhade Suresh E, Latthe Prashant, Shetty Rajesha, Santhanakrishnan Sridhar, Amberg-Johnson Katherine, Futran Alan S, Atsriku Christian, Pelletier Robert D, Liu Zhijian, Bell Jeffrey A, Bhat Sathesh, Svensson Mats, Gerasyuto Aleksey I

Abstract excerpt

Despite the success of first, second, and third generation epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors (TKIs) for non-small cell lung cancer with classical EGFR mutations (L858R or Exon 19 deletions), disease progression occurs due to the acquisition of T790M and C797S resistance. Herein, we report a physics-based computationally driven lead identification approach that identified...

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Identifiers

PMID: 39666597
DOI: 10.1021/acs.jmedchem.4c01405

Genes

EGFR
BID
F3
CYP3A4

Variants

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