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. |
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| 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 |
| ISSN: | 1549-960X |
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| DOI: | 10.1021/acs.jcim.5c02352 |
