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Fragment-based discovery of TopBP1 inhibitors integrated with AI-driven molecular docking

Wenlong Chen Song Zhang Zihuan Li Lei Wang Jiahai Zhang Jia Gao Ke Ruan

磁共振快报（英文）2026，Vol.6Issue(2)：87-96,10.

磁共振快报（英文）2026，Vol.6Issue(2)：87-96,10.DOI:10.1016/j.mrl.2025.200251

Fragment-based discovery of TopBP1 inhibitors integrated with AI-driven molecular docking

Wenlong Chen ¹Song Zhang ²Zihuan Li ¹Lei Wang ¹Jiahai Zhang ¹Jia Gao ¹Ke Ruan¹

作者信息

1. The First Affiliated Hospital&School of Life Sciences,Ministry of Education Key Laboratory for Membrane-less Organelles&Cellular Dynamics,Hefei National Research Center for Interdisciplinary Sciences at the Microscale,Center for Advanced Interdisciplinary Science and Biomedicine of IHM,Division of Life Sciences and Medicine,University of Science and Technology of China,Hefei,230027,China
2. School of Network&Communication Engineering,Chengdu Technological University,Chengdu,611730,China
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摘要

关键词

Fragment-based screening/DNA topoisomerase IIβ binding protein 1/BRCT domain/Complex structure

Key words

Fragment-based screening/DNA topoisomerase IIβ binding protein 1/BRCT domain/Complex structure

引用本文复制引用

Wenlong Chen,Song Zhang,Zihuan Li,Lei Wang,Jiahai Zhang,Jia Gao,Ke Ruan..Fragment-based discovery of TopBP1 inhibitors integrated with AI-driven molecular docking[J].磁共振快报（英文）,2026,6(2):87-96,10.

基金项目

We thank the staff of the BL19U1 and BL02U1 beamline at the National Center for Protein Science Shanghai and Shanghai Synchrotron Radiation Facility for assistance during data collection.We thank the National Key R&D Program of China[2024YFA1306201],National Natural Science Foundation of China[22377119],Research Funds of Center for Advanced Interdisciplinary Science and Biomedicine of IHM[QYPY20220008],and USTC Research Funds of the Double First-Class Initiative[YD9100002028]for their financial support. （）

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