Adam R. Renslo

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 study identifies non-nucleoside inhibitors of EV-D68 3D polymerase through crystallographic fragment and high-throughput screening, revealing potential drug targets and lead compounds.

The paper demonstrates that a modified ISRIB analog selectively targets a mutant eIF2B, improving synaptic plasticity and memory in mice, confirming its on-target mechanism.

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.

This study investigates the role of labile iron pool dynamics in ferroptosis in colorectal cancer cells and finds that exogenous iron supplementation reduces cell viability without measurable LIP expansion during ferroptosis.

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.

This paper describes the discovery of new coronavirus MPro inhibitors with improved pharmacokinetics, broad-spectrum antiviral activity, and superior in vivo efficacy compared to existing drugs.