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Updated: Jan 18, 2026

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一个相对有约束力的自由能量框架,用于结构不同分子

Hsu-Chun Tsai1, Shi Zhang2, Tai-Sung Lee2

  • 1TandemAI, New York, New York 10036, United States.

Journal of chemical information and modeling
|January 17, 2026
PubMed
概括

核心跳转结合自由能量 (CBFE) 计算提供了一种有效的方法来预测药物的效力. 这种新方法准确地确定了具有多种结构的分子的相对结合自由能量,提高了药物发现效率.

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