Outline
DOI: 10.1039/d6dd00444j ISSN: 2635-098X
MetaPLI: retrieval-augmented in-context regression over protein–ligand structures for absolute binding affinity prediction
Ziyun Qiao, Jintao Zhu, Yibo Li, Juan Xie, Jin Xie, Yu Li, Weilin Zhang, Jianfeng Pei, Luhua LaiMetaPLI predicts binding affinity from complex structures and a few activity measurements. New assay results update the retrieved context, guiding subsequent prediction and compound selection in a lead optimization loop without retraining.
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