Ed Griffen

A public crystallographic structure and affinity dataset for enteroviral 2A protease (925 binding events, 699 compounds), with docking, cofolding and screening baselines. Fragment fine-tuning of OpenFold3-p2 improves follow-on predictions.

The paper investigates structure-activity relationships of pleconaril analogues against EV-D68, identifying compounds with antiviral activity and favorable ADME properties.

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.

The paper identifies orally bioavailable inhibitors of the Zika virus NS2B-NS3 protease that show antiviral activity in vitro and reduce viral RNA load in a murine infection model.

This paper describes the optimization of a SARS-CoV-2 Mpro inhibitor to address genotoxic and metabolic liabilities, leading to improved in vivo efficacy and exposure.