Open-source in silico drug discovery pipeline targeting Mps1/TTK kinase — virtual screening of 45 known inhibitors + 210 novel candidates, PLIP interaction analysis, ADME filtering, QSAR (R²=0.73, 10-fold CV), and NTD allosteric target exploration. MSc Bioinformatics internship, Oxford Brookes.
python open-source machine-learning bioinformatics cheminformatics cancer drug-discovery rdkit pubchem qsar virtual-screening chembl adme molecular-docking autodock-vina meeko plip kinase-inhibitor mps1 ttk-kinase
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Jul 30, 2026 - Python