Large-scale prospective evaluation of co-folding across hundreds of Mac1–ligand complexes and three virtual screens

eLife · 2026-10-12 · 期刊论文

Abstract Accurate prediction of ligand-bound protein complexes and ranking them by affinity are central problems in drug discovery. While deep learning co-folding methods can help address these challenges, their evaluation has been hampered by the difficulties in assessing independence from training data and insufficiently large test sets. Here we test the ability of co-folding methods to predict the structures of 55…

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Jongbin Kim, G.J. Correy, Brendan W. Hall 等

本文摘自《每日前沿研究简报 · 2026-10-14》「化学信息 / 药物发现」。本内容仅用于研究信息整理与科普交流，不构成医疗建议。