Umair Wahedi

KEAP1-NRF2 Computational Discovery

Reproducible computational workflow for the identification and prioritization of putative non-covalent KEAP1-NRF2 protein-protein interaction inhibitors. The workflow integrates structure-based virtual screening, binding-pocket analysis, molecular docking, MM-GBSA rescoring, molecular dynamics simulations, transfer-learned graph neural networks, Random Forest regression with SHAP interpretability, and symbolic regression for computational lead prioritization.