Oct 2026
Generative design and computational characterization of pyrazoline-based EGFR kinase inhibitor candidates.
Structural-activity analysis based on the predicted binding modes suggests that hinge-directed hydrogen bonding to Met793 and π-π stacking with Phe856 are the principal determinants of predicted affinity, modulated by substituent electronics and steric bulk at the R, R1, and R2 positions.
Kumud P. Bhendarkar, P. Khedekar, M. Islam et al.
· Journal of Molecular Graphic... · 0 citations