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Homogeneous catalyst graph neural network: A human-interpretable graph neural network tool for ligand optimization in asymmetric catalysis.

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Title: Homogeneous catalyst graph neural network: A human-interpretable graph neural network tool for ligand optimization in asymmetric catalysis.
Authors: Aguilar-Bejarano E; GSK Carbon Neutral Laboratories for Sustainable Chemistry, University of Nottingham, Jubilee Campus, Triumph Road, Nottingham NG7 2TU, UK.; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK.; School of Computer Science, University of Nottingham, Jubilee Campus, Wollaton Road, Nottingham, Nottingham NG8 1BB, UK., Özcan E; School of Computer Science, University of Nottingham, Jubilee Campus, Wollaton Road, Nottingham, Nottingham NG8 1BB, UK., Rit RK; GSK Carbon Neutral Laboratories for Sustainable Chemistry, University of Nottingham, Jubilee Campus, Triumph Road, Nottingham NG7 2TU, UK.; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK., Li H; GSK Carbon Neutral Laboratories for Sustainable Chemistry, University of Nottingham, Jubilee Campus, Triumph Road, Nottingham NG7 2TU, UK.; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK., Lam HW; GSK Carbon Neutral Laboratories for Sustainable Chemistry, University of Nottingham, Jubilee Campus, Triumph Road, Nottingham NG7 2TU, UK.; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK., Moore JC; GSK Carbon Neutral Laboratories for Sustainable Chemistry, University of Nottingham, Jubilee Campus, Triumph Road, Nottingham NG7 2TU, UK.; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK., Woodward S; GSK Carbon Neutral Laboratories for Sustainable Chemistry, University of Nottingham, Jubilee Campus, Triumph Road, Nottingham NG7 2TU, UK.; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK., Figueredo G; School of Medicine, University of Nottingham, Medical School, Nottingham NG7 2UH, UK.
Source: IScience [iScience] 2025 Jan 23; Vol. 28 (3), pp. 111881. Date of Electronic Publication: 2025 Jan 23 (Print Publication: 2025).
Publication Type: Journal Article
Journal Info: Publisher: Cell Press Country of Publication: United States NLM ID: 101724038 Publication Model: eCollection Cited Medium: Internet ISSN: 2589-0042 (Electronic) Linking ISSN: 25890042 NLM ISO Abbreviation: iScience Subsets: PubMed not MEDLINE
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  Data: <searchLink fieldCode="AU" term="%22Aguilar-Bejarano+E%22">Aguilar-Bejarano E</searchLink>; GSK Carbon Neutral Laboratories for Sustainable Chemistry, University of Nottingham, Jubilee Campus, Triumph Road, Nottingham NG7 2TU, UK.; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK.; School of Computer Science, University of Nottingham, Jubilee Campus, Wollaton Road, Nottingham, Nottingham NG8 1BB, UK.<br /><searchLink fieldCode="AU" term="%22Özcan+E%22">Özcan E</searchLink>; School of Computer Science, University of Nottingham, Jubilee Campus, Wollaton Road, Nottingham, Nottingham NG8 1BB, UK.<br /><searchLink fieldCode="AU" term="%22Rit+RK%22">Rit RK</searchLink>; GSK Carbon Neutral Laboratories for Sustainable Chemistry, University of Nottingham, Jubilee Campus, Triumph Road, Nottingham NG7 2TU, UK.; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK.<br /><searchLink fieldCode="AU" term="%22Li+H%22">Li H</searchLink>; GSK Carbon Neutral Laboratories for Sustainable Chemistry, University of Nottingham, Jubilee Campus, Triumph Road, Nottingham NG7 2TU, UK.; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK.<br /><searchLink fieldCode="AU" term="%22Lam+HW%22">Lam HW</searchLink>; GSK Carbon Neutral Laboratories for Sustainable Chemistry, University of Nottingham, Jubilee Campus, Triumph Road, Nottingham NG7 2TU, UK.; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK.<br /><searchLink fieldCode="AU" term="%22Moore+JC%22">Moore JC</searchLink>; GSK Carbon Neutral Laboratories for Sustainable Chemistry, University of Nottingham, Jubilee Campus, Triumph Road, Nottingham NG7 2TU, UK.; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK.<br /><searchLink fieldCode="AU" term="%22Woodward+S%22">Woodward S</searchLink>; GSK Carbon Neutral Laboratories for Sustainable Chemistry, University of Nottingham, Jubilee Campus, Triumph Road, Nottingham NG7 2TU, UK.; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK.<br /><searchLink fieldCode="AU" term="%22Figueredo+G%22">Figueredo G</searchLink>; School of Medicine, University of Nottingham, Medical School, Nottingham NG7 2UH, UK.
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  Data: <searchLink fieldCode="JN" term="%22101724038%22">IScience</searchLink> [iScience] 2025 Jan 23; Vol. 28 (3), pp. 111881. <i>Date of Electronic Publication: </i>2025 Jan 23 (<i>Print Publication: </i>2025).
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