Author

R. Amaro

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Open access Sep 2026

A Unified 3D Generative Model for Synthesizable Structure-Based Drug Design

Traditional screening-based drug discovery is inherently limited by the astronomical scale of the chemical space. Generative modelling offers a compelling alternative to the classical search paradigm and enables rational, bottom-up design of novel and target-specific small molecules. However, its impact has been hamper...

Ilia Igashov, Arne Schneuing, Adrian W. Dobbelstein et al. · bioRxiv · 0 citations

Open access Aug 2026

Discovery of two novel small-molecule series with potent SARS-CoV-2 inhibition via putative nsp13 open-state trapping

We report the discovery of 31 SARS-CoV-2 inhibitors identified across two computational-to-experimental screening campaigns, with average cell-based antiviral potency satisfying 〈EC50〉 ≤ CC50/3 in A549-hACE2 cells. These compounds were selected from 60 successfully tested molecules evaluated using nanoluciferase repo...

Alma C. Castañeda-Leautaud, Thomas D. Bannister, Eunjung Kim et al. · Chemical Science · 0 citations

Open access Sep 2026

Dimerization and Ligand Binding Rewire Allosteric Networks in SARS-CoV-2 Main Protease.

The SARS-CoV-2 main protease (MPro) is an essential enzyme for viral replication and a primary target for antiviral drug development. Despite extensive structural and biochemical characterization, the allosteric mechanisms by which dimerization informs conformational changes at active site lack an explicit comparison a...

Javier O. Sanlley Hernandez, Carla Calvó-Tusell, Fiona L. Kearns et al. · Biophysical Journal · 0 citations