Jenke Scheen

The paper evaluates how many crystal structures are needed for accurate pose prediction in drug discovery, finding that five structures per scaffold often suffice.

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

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 evaluates structure-based methods to predict how kinase mutations affect inhibitor binding, finding they accurately classify mutations as resistant or sensitizing.

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