Hugo MacDermott-Opeskin

The paper evaluates how many crystal structures are needed for accurate pose prediction in drug discovery, finding that five structures per scaffold often suffice.

This study uses cryo-EM to reveal structural plasticity and ligand promiscuity of CYP3A4, showing multiple conformations and highlighting the F/G loop's role in binding pocket remodeling.

The paper shows that incorporating physics-based priors improves structure-based binding affinity models, achieving performance comparable to ligand-only models on a drug discovery dataset.

This paper introduces a computational pipeline for identifying broad-spectrum antivirals by analyzing viral sequences, predicting ligand poses, and scoring protein-ligand complexes, validated on SARS-CoV-2 and MERS-CoV datasets.

This study uses high-throughput crystallographic fragment screening to identify 46 fragment binding poses on ZIKV NS3Hel, providing templates for antiviral drug design.

This study investigates how pore structure affects stability and molecular flux in engineered protein cages through design, structural analysis, and simulations.