GlycanInsight: an open platform for carbohydrate-binding pocket prediction and characterization
文献类型：期刊论文
| 作者 | Chu, Qinyu1,2,3,4,5; He, Xinheng1,2,3; Tan, Xinyi2,3; Gu, Zhiyong1,2,3,5; Luo, Yin2,3; Huang, Zifu2,3; Zheng, Mingyue1,2,3,5 ; Cheng, Xi1,2,3,4
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| 刊名 | CHEMICAL SCIENCE
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| 出版日期 | 2025-06-11 |
| 卷号 | 16期号:23页码:10 |
| ISSN号 | 2041-6520 |
| DOI | 10.1039/d5sc02262b |
| 英文摘要 | Carbohydrate-protein interactions underlie key physiological and pathological processes, yet identification of glycan-binding sites remains challenging due to the complexity of glycans and a lack of dedicated computational tools. We present GlycanInsight, a deep learning-based open platform that predicts carbohydrate-binding pockets on protein structures. On the benchmark dataset of experimental structures, GlycanInsight achieves a high Matthews correlation coefficient (MCC) of 0.63, outperforming existing tools, and maintains robust performance on AlphaFold2-predicted structures (MCC = 0.53). GlycanInsight clusters predicted residues into three-dimensional carbohydrate-binding pockets for detailed structural inspection, quantitatively analyzes pocket characteristics, searches for other proteins with similar pockets, and suggests putative binding ligands for the predicted pockets. By integrating precise prediction with automated structural annotation and ligand retrieval, GlycanInsight facilitates mechanistic studies and rational design of glycan-targeted therapeutics. The platform is freely accessible at https://www.glycaninsight.cn/. |
| WOS关键词 | PANCREATIC ALPHA-AMYLASE ; SUBSTRATE-BINDING ; CRYSTAL-STRUCTURE ; GALECTIN-3 ; ALGORITHM ; SITES ; INHIBITORS ; ROLES |
| 资助项目 | Science and Technology Commission of Shanghai Municipality ; Shanghai Municipal Science and Technology Major Project[2021YFA1301900] ; National Key Research and Development Program of China[XDB0830000] ; Strategic Priority Research Program of Chinese Academy of Sciences[2022077] ; Fund of Youth Innovation Promotion Association[QNKJ2024005] ; Fund of Shanghai Oriental Elite Talent Program |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:001495509800001 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/317947]  |
| 专题 | 新药研究国家重点实验室 |
| 通讯作者 | Zheng, Mingyue; Cheng, Xi |
| 作者单位 | 1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, Informat Management Off, Shanghai 201203, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China 4.Shanghai Jiao Tong Univ, Sch Med, Med Chem & Bioinformat Ctr, Shanghai 200025, Peoples R China 5.Hangzhou Inst Adv Study, Sch Pharmaceut Sci & Technol, Hangzhou 330106, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chu, Qinyu,He, Xinheng,Tan, Xinyi,et al. GlycanInsight: an open platform for carbohydrate-binding pocket prediction and characterization[J]. CHEMICAL SCIENCE,2025,16(23):10. |
| APA | Chu, Qinyu.,He, Xinheng.,Tan, Xinyi.,Gu, Zhiyong.,Luo, Yin.,...&Cheng, Xi.(2025).GlycanInsight: an open platform for carbohydrate-binding pocket prediction and characterization.CHEMICAL SCIENCE,16(23),10. |
| MLA | Chu, Qinyu,et al."GlycanInsight: an open platform for carbohydrate-binding pocket prediction and characterization".CHEMICAL SCIENCE 16.23(2025):10. |
入库方式： OAI收割
来源：上海药物研究所
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