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AI-enhanced computational discovery of promising ALK5 inhibitors in a ultra-large chemical space library for cardiovascular Disease therapy.

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Title: AI-enhanced computational discovery of promising ALK5 inhibitors in a ultra-large chemical space library for cardiovascular Disease therapy.
Authors: Xu Z; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China., Wang J; Department of Orthopedics, Qingyuan Hospital of Traditional Chinese Medicine Affiliated to Guangzhou University of Traditional Chinese Medicine, Qingyuan, China., Yang J; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China., Hu Y; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China., Zhang M; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China., Shi T; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China., Wan Q; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China., Liu Z; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China., Chen R; State Key Laboratory of Food Science and Technology, Jiangnan University, Wuxi, China., Liu Y; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China.; Department of Cardiovascular Disease, Anhui Hospital of Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Hefei, China.
Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2026 Feb; Vol. 44 (2), pp. 882-891. Date of Electronic Publication: 2025 May 21.
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
Journal Info: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: AI-enhanced computational discovery of promising ALK5 inhibitors in a ultra-large chemical space library for cardiovascular Disease therapy.
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  Data: <searchLink fieldCode="AU" term="%22Xu+Z%22">Xu Z</searchLink>; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China.<br /><searchLink fieldCode="AU" term="%22Wang+J%22">Wang J</searchLink>; Department of Orthopedics, Qingyuan Hospital of Traditional Chinese Medicine Affiliated to Guangzhou University of Traditional Chinese Medicine, Qingyuan, China.<br /><searchLink fieldCode="AU" term="%22Yang+J%22">Yang J</searchLink>; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China.<br /><searchLink fieldCode="AU" term="%22Hu+Y%22">Hu Y</searchLink>; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China.<br /><searchLink fieldCode="AU" term="%22Zhang+M%22">Zhang M</searchLink>; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China.<br /><searchLink fieldCode="AU" term="%22Shi+T%22">Shi T</searchLink>; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China.<br /><searchLink fieldCode="AU" term="%22Wan+Q%22">Wan Q</searchLink>; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China.<br /><searchLink fieldCode="AU" term="%22Liu+Z%22">Liu Z</searchLink>; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China.<br /><searchLink fieldCode="AU" term="%22Chen+R%22">Chen R</searchLink>; State Key Laboratory of Food Science and Technology, Jiangnan University, Wuxi, China.<br /><searchLink fieldCode="AU" term="%22Liu+Y%22">Liu Y</searchLink>; Department of Cardiovascular Disease, Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Shanghai, China.; Department of Cardiovascular Disease, Anhui Hospital of Shuguang Hospital Affiliated to Shanghai University of Traditional Chinese Medicine, Hefei, China.
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  Data: <searchLink fieldCode="JN" term="%228404176%22">Journal of biomolecular structure & dynamics</searchLink> [J Biomol Struct Dyn] 2026 Feb; Vol. 44 (2), pp. 882-891. <i>Date of Electronic Publication: </i>2025 May 21.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Taylor+%26+Francis%22">Taylor & Francis </searchLink><i>Country of Publication: </i>England <i>NLM ID: </i>8404176 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1538-0254 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2207391102%22">07391102 </searchLink><i>NLM ISO Abbreviation: </i>J Biomol Struct Dyn <i>Subsets: </i>MEDLINE
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=40396266
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        Value: 10.1080/07391102.2025.2506722
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        Text: English
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              Text: 2026 Feb
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