Author

H. Seo

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Open access Sep 2026

AI-enhanced adaptive virtual screening of large libraries for ligand discovery.

Ultralarge virtual screenings (ULVSs) evaluate billions of molecules for drug discovery but face cost, flexibility and scalability limits. We introduce AdaptiveFlow, an open-source platform that makes ULVSs more accessible, scalable and efficient and supports artificial intelligence (AI) and machine learning (ML) metho...

Domiziana Cecchini, AkshatKumar Nigam, Ming Tang et al. · Nature Biotechnology · 1 citation

Jul 2026

Systematic Targeting of Protein Complexes with Molecular COUPLrs

Small molecules that modulate protein complexes have transformed cell biology and oncology, yet few chemical starting points exist to probe protein-protein interactions. To expand this space, we developed molecular COUPLrs, elaborated small molecules flanked by two cysteine-reactive warheads. Using CONNECT, an integrat...

Diane Yang, S. Harry, H. Chong et al. · Cancer Discovery · 0 citations