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Updated: Jun 5, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

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ModBind是一种基于模拟的快速预测器,可以预测连接物结合和异常速率

William Sinko1, Blake Mertz1, Takafumi Shimizu2

  • 1Alivexis Inc., 1 Broadway, 14th Floor, Cambridge, Massachusetts 02142, United States.

Journal of chemical information and modeling
|December 16, 2024
PubMed
概括

我们开发了ModBind,这是一种新的计算方法,用于使用分子动力学模拟来预测药物结合半衰期 (k_off). ModBind实现了高精度,比现有方法快得多,并使各种候选药物的虚拟查成为可能.

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