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Updated: Jan 16, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Published on: June 20, 2025

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构成集体图形神经网络以改善对接性能

Thanawat Thaingtamtanha1, Jordane Preto2, Francesco Gentile1,3

  • 1Department of Chemistry and Biomolecular Sciences, University of Ottawa Ottawa ON K1N 6N5 Canada fgentile@uottawa.ca.

Chemical science
|October 1, 2025
PubMed
概括

Dockbox2 (DBX2) 使用图形神经网络和基于能量的特征来预测小分子-蛋白质相互作用. 这种机器学习方法改进了药物发现的传统对接方法.

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