DeepEGFR a graph neural network for bioactivity classification of EGFR inhibitors

Citation:
Malik AA, Khyriem C, Hauns S, Khan I, Pinto FG, et al. DeepEGFR a graph neural network for bioactivity classification of EGFR inhibitors. Sci Rep. 2025;15(1).

Keywords:
EGFR inhibitors; Fingerprints; Graph neural networks (GNN); Molecular docking; Substructures; Targeted cancer therapy

Abstract:
Epidermal Growth Factor Receptor (EGFR) plays a critical role in the development of several cancers. Thus, modulation/inhibition of EGFR activity is an appealing target of developing novel cancer therapeutics.