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Equilibrium and non-equilibrium thermodynamics in drug repurposing: Machine learning-guided discovery of high-affinity WEE1 kinase inhibitors.

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Title: Equilibrium and non-equilibrium thermodynamics in drug repurposing: Machine learning-guided discovery of high-affinity WEE1 kinase inhibitors.
Authors: Arulsamy S; Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Lovely Professional University, Phagwara, Punjab, 144411, India., Chanda T; Department of Bioinformatics, University of Hyderabad, Hyderabad, 500002, India., Khan WA; Department of Biotechnology, School of Biosciences and Bioengineering, Lovely Professional University, Phagwara, Punjab, 144411, India., Sharma S; Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Lovely Professional University, Phagwara, Punjab, 144411, India., Kumar V; Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Lovely Professional University, Phagwara, Punjab, 144411, India. Electronic address: vankteshkumar555@hotmail.com.
Source: Journal of molecular graphics & modelling [J Mol Graph Model] 2026 Jul; Vol. 146, pp. 109447. Date of Electronic Publication: 2026 May 17.
Publication Type: Journal Article
Journal Info: Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Arulsamy+S%22">Arulsamy S</searchLink>; Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Lovely Professional University, Phagwara, Punjab, 144411, India.<br /><searchLink fieldCode="AU" term="%22Chanda+T%22">Chanda T</searchLink>; Department of Bioinformatics, University of Hyderabad, Hyderabad, 500002, India.<br /><searchLink fieldCode="AU" term="%22Khan+WA%22">Khan WA</searchLink>; Department of Biotechnology, School of Biosciences and Bioengineering, Lovely Professional University, Phagwara, Punjab, 144411, India.<br /><searchLink fieldCode="AU" term="%22Sharma+S%22">Sharma S</searchLink>; Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Lovely Professional University, Phagwara, Punjab, 144411, India.<br /><searchLink fieldCode="AU" term="%22Kumar+V%22">Kumar V</searchLink>; Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Lovely Professional University, Phagwara, Punjab, 144411, India. Electronic address: vankteshkumar555@hotmail.com.
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  Data: <searchLink fieldCode="JN" term="%229716237%22">Journal of molecular graphics & modelling</searchLink> [J Mol Graph Model] 2026 Jul; Vol. 146, pp. 109447. <i>Date of Electronic Publication: </i>2026 May 17.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Elsevier+Science%2C+Inc%22">Elsevier Science, Inc </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>9716237 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1873-4243 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2210933263%22">10933263 </searchLink><i>NLM ISO Abbreviation: </i>J Mol Graph Model <i>Subsets: </i>MEDLINE
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        Value: 10.1016/j.jmgm.2026.109447
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      – Code: eng
        Text: English
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        StartPage: 109447
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      – TitleFull: Equilibrium and non-equilibrium thermodynamics in drug repurposing: Machine learning-guided discovery of high-affinity WEE1 kinase inhibitors.
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            NameFull: Arulsamy S
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            NameFull: Chanda T
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            – D: 01
              M: 07
              Text: 2026 Jul
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              Y: 2026
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