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Updated: Jun 28, 2025

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在酶活性位点中对药物对象进行分类:XTB方法

Bun Chan1,2, William Dawson2, Takahito Nakajima2

  • 1Graduate School of Engineering, Nagasaki University, Bunkyo 1-14, Nagasaki 852-8521, Japan. bun.chan@nagasaki-u.ac.jp.

Physical chemistry chemical physics : PCCP
|April 10, 2024
PubMed
概括

低成本的计算化学方法,如GFN1-xTB (XTB1),可以准确计算相对结合能,因为类似分子的错误取消. 这通过虚拟查加速了药物发现.

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