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在口袋中的3D图表增强了在生成小分子创造中的干-标兼容性:多巴胺D2受体模型系统模型

Seung-Gu Kang1,2, Jeffrey K Weber1, Joseph A Morrone1

  • 1Computational Biology, IBM Thomas J. Watson Research Center, 1101 Kitchawan Road, Yorktown Heights, New York 10594, United States.

The journal of physical chemistry. B
|March 4, 2026
PubMed
概括

本研究介绍了一种基于3D图形的药物发现生成模型. 它通过结合蛋白质-配体相互作用来增强小分子生成,以获得更好的目标兼容性.

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