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547 |
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Graef, J.; Ehrt, C.; Diedrich, K.; Poppinga, M.; Ritter, N.; Rarey, M. (2021) Searching Geometric Patterns in Protein Binding Sites and Their Application to Data Mining in Protein Kinase Structures . Journal of Medicinal Chemistry, 65(2):1384-1395. |
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ProteinsPlus: a comprehensive collection of web-based molecular modeling tools
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Graef, J.; Ehrt, C.; Rarey, M. (2023) Binding Site Detection Remastered: Enabling Fast, Robust, and Reliable Binding Site Detection and Descriptor Calculation with DoGSite3 . Journal of Chemical Information and Modeling, 63(10):3128-3137. |
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LifeSoaks: a tool for analyzing solvent channels in protein crystals and obstacles for soaking experiments
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Pletzer-Zelgert, J.; Ehrt, C.; Fender, I.; Griewel, A.; Flachsenberg, F.; Klebe, G.; Rarey, M. (2023) LifeSoaks: a tool for analyzing solvent channels in protein crystals and obstacles for soaking experiments . Structural Biology, 79(9):837-856. |
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576 |
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Redocking the PDB
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2023576 |
Flachsenberg, F.; Ehrt, C.; Gutermuth, T.; Rarey, M. (2023) Redocking the PDB . Journal of Chemical Information and Modeling, 64(2):219-237. |
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Navigating large chemical spaces in early-phase drug discovery
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Korn, M.; Ehrt, C.; Ruggiu, F.; Gastreich, M.; Rarey, M. (2023) Navigating large chemical spaces in early-phase drug discovery . Current Opinion in Structural Biology, 80(102578) |
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Reim, T.; Ehrt, C.; Graef, J.; Günther, S.; Meents; Rarey, M. (2024) SiteMine: Large-scale binding site similarity searching in protein structure databases . Archiv der Pharmazie, 357(5) |
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Database-Driven Identification of Structurally Similar Protein-Protein Interfaces
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Graef, J.; Ehrt, C.; Reim, T.; Rarey, M. (2024) Database-Driven Identification of Structurally Similar Protein-Protein Interfaces . Journal of Chemical Information and Modeling |