Quantifying binding stability by clustering conformations to enhance binding prediction accuracy

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DOI:10.1039/D5CP02983J
文献类型：期刊论文
补充材料：只需要正文
文献链接：https://doi.org/10.1039/D5CP02983J

Royal Society of Chemistry (RSC)

Abstract：Accurate prediction of ligand–protein binding remains a central challenge in drug design. Incorporating bound-state dynamics promises enhanced accuracy, yet efforts have been hampered by an

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