Author

E. B. Miller

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Open access Sep 2026

State-specific binding thermodynamics predicts ligand efficacy across ion-channel families

Predicting ligand efficacy is a critical challenge in drug discovery, as a target’s functional response is often determined by the way a ligand shifts conformational equilibria between different functional states, a process that is particularly intricate in ion channels. We classify ligands based on the difference of t...

Martin Vögele, A. Leffler, Kevin C. Felt 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