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Updated: Jul 7, 2025

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
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Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA

Published on: February 23, 2024

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预先训练的模型真的可以学习更好的分子表示,以获得人工智能辅助的药物发现吗?

Ziqiao Zhang1, Yatao Bian2, Ailin Xie1

  • 1Shanghai Key Lab of Intelligent Information Processing, and School of Computer Science, Fudan University, Shanghai 200438, China.

Journal of chemical information and modeling
|December 25, 2023
PubMed
概括

我们开发了代表性-财产关系分析 (RePRA) 来评估人工智能模型生成的药物发现分子表示. RePRA揭示,虽然一些模型改进了传统方法,但其他模型可能会产生低于最佳的表示,指导未来的AI开发.

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