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Updated: Jun 13, 2026

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现实世界的分子分布外:规范和调查

Prudencio Tossou1,2, Cas Wognum1, Michael Craig1

  • 1Valence Labs, Montréal, Québec H2S3G9, Canada.

Journal of chemical information and modeling
|February 1, 2024
PubMed
概括

在药物发现中,分子分布外 (MOOD) 概括至关重要. 本研究介绍了一个框架和协议,以改善模型性能和不确定性校准,发现强大的表示和不确定性估计是关键.

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