Curated cheminformatics analysis of mutant-selective and covalent EGFR inhibitors using ChEMBL bioactivity data, RDKit descriptors, mutation-context labelling, warhead annotation and scaffold analysis.
python cheminformatics jupyter-notebook drug-discovery rdkit chembl egfr kinase-inhibitors medicinal-chemistry bioactivity-data scaffold-analysis covalent-inhibitors
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Jun 16, 2026 - Jupyter Notebook