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Updated: Jan 14, 2026

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半经验量子力学方法的应用,以准确估计生物系统中的联结结构:蛋白激酶案例研究

Charles-Alexandre Mattelaer1, Roberto Fino2, Christian Permann3,4

  • 1Department of Chemistry, KU Leuven, Celestijnenlaan, 200F, Leuven 3001, Belgium.

Journal of chemical information and modeling
|January 13, 2026
PubMed
概括

这项研究引入了用于药物发现的量子力学 (QM) 工作流,改善了对激酶的联结姿势预测. 虽然对类似药物的分子有效,但对碎片类化合物的准确性各不相同.

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