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Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery.

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Title: Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery.
Authors: Almena Rodriguez L; Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg-University Mainz, Staudingerweg 5, Mainz 55128, Germany., Spanke VA; Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg-University Mainz, Staudingerweg 5, Mainz 55128, Germany.; Department of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck, University of Innsbruck, Innsbruck 6020, Austria., Kersten C; Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg-University Mainz, Staudingerweg 5, Mainz 55128, Germany.; Institute for Quantitative and Computational Biosciences, Johannes Gutenberg-University, BioZentrum I, Hanns-Dieter-Hüsch Weg 15, Mainz 55128, Germany.
Source: Journal of chemical information and modeling [J Chem Inf Model] 2025 Dec 08; Vol. 65 (23), pp. 12959-12977. Date of Electronic Publication: 2025 Nov 24.
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Almena+Rodriguez+L%22">Almena Rodriguez L</searchLink>; Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg-University Mainz, Staudingerweg 5, Mainz 55128, Germany.<br /><searchLink fieldCode="AU" term="%22Spanke+VA%22">Spanke VA</searchLink>; Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg-University Mainz, Staudingerweg 5, Mainz 55128, Germany.; Department of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck, University of Innsbruck, Innsbruck 6020, Austria.<br /><searchLink fieldCode="AU" term="%22Kersten+C%22">Kersten C</searchLink>; Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg-University Mainz, Staudingerweg 5, Mainz 55128, Germany.; Institute for Quantitative and Computational Biosciences, Johannes Gutenberg-University, BioZentrum I, Hanns-Dieter-Hüsch Weg 15, Mainz 55128, Germany.
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        Value: 10.1021/acs.jcim.5c02352
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              Text: 2025 Dec 08
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