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Structure-based virtual screening that rescores docking poses with a deep learning model, reaching 2.6x the enrichment factor of AutoDock Vina.
GPCR-peptide complex structure prediction conditioned on active or inactive receptor states, used to rank designed peptide agonists and antagonists.
Open-source reproduction of AlphaFold 3 that predicts structures of proteins, DNA, RNA, and small-molecule ligands, including their mixed complexes.