Author

Hugo MacDermott-Opeskin

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Open access Sep 2026

Physical priors improve performance of structure-based binding affinity models

Structure-based drug discovery is a widely used paradigm for the rational design of novel small molecule therapeutics. However, the benefits conferred by the use of structural information has seen limited adoption in machine learning, where ligand-only ("2D") models are still the industry standard for molecular propert...

Ben Kaminow, A. Payne, Hugo MacDermott-Opeskin et al. · bioRxiv · 0 citations

#protein folding Open access Sep 2026

Structural Plasticity and Ligand Promiscuity of CYP3A4 Revealed by Cryo-EM

Cytochrome P450 3A4 (CYP3A4) metabolizes roughly half of all marketed drugs, and its inhibition can cause clinically significant drug-drug interactions. The enzyme accommodates chemically diverse ligands, making binding modes and metabolic outcomes difficult to predict. Previous X-ray crystallography efforts have lever...

Anna K. Orta, Jan-Hannes Schäfer, G. Correy et al. · bioRxiv · 0 citations