Table 2 Free binding energies calculations in kcal/mol for mobocertinib, CLN-081, and poziotinib for the indicated mutations using funnel metadynamics

From: Poziotinib for EGFR exon 20-insertion NSCLC: Clinical efficacy of the phase 2 ZENITH trial and differential impact of EGFR exon 20 insertion location on sensitivity

Binding Free Energy

S768dupSVD(near)

H773insNPH (far)

kcal/mol

Funnel Metadynamics

Funnel Metadynamics

Mobocertinib

− 7.1 ± 0.2

− 11.4 ± 0.2

Zipalertinib

− 5.9 ± 0.2

− 4.5 ± 0.1

Poziotinib

− 12.3 ± 0.2

− 4.4 ± 0.3

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