A Structure-Based Computational Pipeline for Broad-Spectrum Antiviral Discovery
Maria A. Castellanos, Alexander Matthew Payne, Jenke Scheen, Hugo MacDermott-Opeskin, Iván Pulido, Blake H. Balcomb, Ed Griffen, D. Fearon, Haim Michael Barr, Noa Lahav, David L. Cousins, Jessica Stacey, Ralph P. Robinson, Bruce A. Lefker, John D. Chodera
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.
bioRxiv · Jul 29, 2025 · PreprintBioinformatics