AI-aided virtual screening and biological evaluation for discovering new potential poly (ADP-ribose) polymerase-1 (PARP-1) inhibitors
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Poly (ADP-ribose) polymerase-1 (PARP-1) is a key DNA repair enzyme targeted in cancer therapy. We developed an AI-assisted virtual screening workflow combining RG-MPNN for shape-based screening and PIGNet for docking rescoring to identify novel PARP1 inhibitor... ...
