Jiankun Lyu

In chronically stimulated human T cells, suppressed oxidative metabolism and nucleotide loss accompany MAP2K4 activation. Inhibiting MAP2K4 (with the MKK4/7 inhibitor BSJ-04-122) restored tumor-cell killing in vitro.

Retrospective and prospective benchmarks show AlphaFold3 co-folding memorizes training poses and achieves half the prospective hit rate of DOCK3 at 6,700-fold higher cost, but excels as a post-docking filter.

The paper introduces CombiDOCK and MINT-Dock to efficiently screen large molecule libraries for ligand discovery, achieving high hit rates and computational efficiency.

This study develops chemical probes to target splicing factors in T cells, showing state-dependent loss of ITK via SF3B1 and demonstrating covalent ligandability of splicing regulators.

The paper uses structure-based virtual screening to identify novel CaSR PAMs with higher potency and reduced side effects compared to existing drugs.

This study evaluates AlphaFold2 models for ligand discovery, finding they perform similarly to experimental structures despite conformational differences, and identify potent agonists for the 5-HT2A receptor.

Affinity-purification mass spectrometry of 26 SARS-CoV-2 proteins in HEK293T cells yields 332 high-confidence host interactions and 67 druggable human proteins with known compounds.