Jasmin Cara Aschenbrenner

The first OpenBind release: An open experimental structure-affinity dataset and benchmark for structure-based AI

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.

Crystallographic fragment screening and deep mutational scanning of Zika virus NS2B-NS3 protease enable development of resistance-resilient inhibitors

The paper identifies fragment binders and mutationally intolerant sites in Zika virus NS2B-NS3 protease to develop resistance-resilient antiviral inhibitors.

Crystal structure of Fatty Acid Thioesterase A bound by 129 fragments provides diverse development opportunities

The paper solves the crystal structure of Arabidopsis thaliana FatA and identifies fragments that target novel regions, enabling the design of new herbicides with improved potency and novel interaction modes.

Crystallographic fragment screening of the dengue virus polymerase reveals multiple binding sites for the development of non-nucleoside antiflavivirals

This study identifies multiple binding sites on the dengue virus polymerase through crystallographic fragment screening, providing insights for developing non-nucleoside antiflavivirals.

Identifying novel chemical matter against the Chikungunya virus nsP3 macrodomain through crystallographic fragment screening

The paper identifies chemical fragments targeting the Chikungunya virus nsP3 macrodomain through crystallographic screening, revealing novel binding sites and potential inhibitors.

Discovery of potent SARS-CoV-2 nsp3 macrodomain inhibitors uncovers lack of translation to cellular antiviral response

The paper identifies potent nsp3-mac1 inhibitors but finds they do not translate to antiviral activity in cell culture models.

Crystallographic fragment screen of Enterovirus D68 3C protease and iterative design of lead-like compounds using structure-guided expansions

This study identifies fragments binding to EV-D68 3C protease through crystallography and expands them into lead-like compounds, revealing novel binding modes and structural insights for drug design.

Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals

The paper identifies 75 fragments that bind to Coxsackievirus A16 2A protease, including 38 unique compounds in the active site, offering a path for broad-spectrum anti-enteroviral inhibitors.

High-throughput crystallographic fragment screening of Zika virus NS3 Helicase

This study uses high-throughput crystallographic fragment screening to identify 46 fragment binding poses on ZIKV NS3Hel, providing templates for antiviral drug design.