Author

Charlotte M. Deane

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Open access Aug 2026

The first OpenBind release: An open experimental structure–affinity dataset and benchmark for structure-based AI

High-quality experimental datasets that link protein–ligand structures with binding affinity data are essential for developing and evaluating structure-based machine learning methods. To help address this need, we established OpenBind as an open-science initiative to generate large-scale experimental datasets for struc...

Jochem Nelen, Omeir Khan, Etowah Adams et al. · bioRxiv · 1 citation

Open access Sep 2026

Generative Language Modeling for Antibody CDR Grafting and Alignment-driven De Novo Design

Antibodies recognise their targets through hypervariable complementarity-determining regions (CDRs), which are interleaved with conserved frameworks in sequence space, making de novo CDR design an infilling problem. Autoregressive models generate residues left-to-right, which precludes full framework context during CDR...

Ferran Gonzalez Hernandez, Oliver M. Turnbull, Maliha Sultana et al. · bioRxiv · 0 citations

Preprint Jul 2026

Spectral Diffusion for Protein Dynamics

A new physics-informed representation using Fourier transforms as an inductive bias for the multiscale temporal nature of protein dynamics, DynaMode is presented, achieving strong performance across a set of ensemble-based metrics.

H. Phipps, M. Cagiada, S. Villalba et al. · 0 citations