Priyadarshini Jaishankar

On 489 evaluable new Mac1 complexes, AlphaFold3, Chai-1 and Boltz-2 placed over half of ligands within 2 Å, but on docking hit-lists AF3 and Boltz-2 added little over docking.

This paper identifies AVI-6451, an orally bioavailable inhibitor of SARS-CoV-2 Mac1 with once-daily efficacy in a mouse model.

The paper uses crystallographic ensembles to quantify conformational entropy changes in SARS-CoV-2 Macrodomain upon ligand binding, linking structural heterogeneity to binding thermodynamics.

This study identifies Mac1 as a therapeutic target for SARS-CoV-2 and demonstrates that AVI-4206, a small molecule inhibitor, reduces viral replication and improves survival in an animal model.

The paper describes the discovery of new antimalarial trioxolanes effective against artemisinin-resistant parasites and their potential as development candidates for malaria treatment.

The paper improves qFit-ligand to better model ligand conformations in structural data, enhancing analysis of conformational heterogeneity in ligand-bound structures.

Shape-based fragment merging (FrankenROCS) with Thompson sampling over 22 billion molecules found neutral SARS-CoV-2 macrodomain inhibitors; analogs reached single-digit micromolar IC50, backed by 137 crystal structures.