机器学习引导的AQFEP:用于虚拟选的快速有效的绝对自由能量扰动解决方案

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Updated: Aug 17, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

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Jordan E Crivelli-Decker1, Zane Beckwith1, Gary Tom1,2,3

  • 1SandboxAQ, Palo Alto, California 94301, United States.

Journal of chemical theory and computation
|August 15, 2024
PubMed
概括

这项研究引入了在药物发现中进行虚拟选的高效工作流程,将主动学习与快速绝对自由能量扰动方法相结合,用于在没有参考分子的情况下准确地预测结合亲和力.

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