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Effective virtual screening strategy toward JAK3 covalent inhibitors: combining multi‑conformational consensus calculation with covalent docking.

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Title: Effective virtual screening strategy toward JAK3 covalent inhibitors: combining multi‑conformational consensus calculation with covalent docking.
Authors: Zhu J; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, 214122, Jiangsu, China. jingyuzhu@jiangnan.edu.cn., Qiu G; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, 214122, Jiangsu, China., Xu L; Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering, Jiangsu University of Technology, Changzhou, 213001, China., Cai Y; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, 214122, Jiangsu, China., Chen Y; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, 214122, Jiangsu, China., Jin J; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, 214122, Jiangsu, China.
Source: Molecular diversity [Mol Divers] 2026 Jun; Vol. 30 (3), pp. 3741-3755. Date of Electronic Publication: 2025 Aug 21.
Publication Type: Journal Article
Journal Info: Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-501X (Electronic) Linking ISSN: 13811991 NLM ISO Abbreviation: Mol Divers Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Effective virtual screening strategy toward JAK3 covalent inhibitors: combining multi‑conformational consensus calculation with covalent docking.
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  Data: <searchLink fieldCode="AU" term="%22Zhu+J%22">Zhu J</searchLink>; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, 214122, Jiangsu, China. jingyuzhu@jiangnan.edu.cn.<br /><searchLink fieldCode="AU" term="%22Qiu+G%22">Qiu G</searchLink>; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, 214122, Jiangsu, China.<br /><searchLink fieldCode="AU" term="%22Xu+L%22">Xu L</searchLink>; Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering, Jiangsu University of Technology, Changzhou, 213001, China.<br /><searchLink fieldCode="AU" term="%22Cai+Y%22">Cai Y</searchLink>; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, 214122, Jiangsu, China.<br /><searchLink fieldCode="AU" term="%22Chen+Y%22">Chen Y</searchLink>; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, 214122, Jiangsu, China.<br /><searchLink fieldCode="AU" term="%22Jin+J%22">Jin J</searchLink>; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, 214122, Jiangsu, China.
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  Data: <searchLink fieldCode="JN" term="%229516534%22">Molecular diversity</searchLink> [Mol Divers] 2026 Jun; Vol. 30 (3), pp. 3741-3755. <i>Date of Electronic Publication: </i>2025 Aug 21.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22ESCOM+Science+Publishers%22">ESCOM Science Publishers </searchLink><i>Country of Publication: </i>Netherlands <i>NLM ID: </i>9516534 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1573-501X (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2213811991%22">13811991 </searchLink><i>NLM ISO Abbreviation: </i>Mol Divers <i>Subsets: </i>MEDLINE
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      – Type: doi
        Value: 10.1007/s11030-025-11329-w
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      – Code: eng
        Text: English
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      – TitleFull: Effective virtual screening strategy toward JAK3 covalent inhibitors: combining multi‑conformational consensus calculation with covalent docking.
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            NameFull: Zhu J
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            NameFull: Qiu G
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            – D: 01
              M: 06
              Text: 2026 Jun
              Type: published
              Y: 2026
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              Value: 30
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            – TitleFull: Molecular diversity
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