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| Manuscript type (click on type for subselection) | No. | Publikationen | Jahr | Link |
|---|---|---|---|---|
| type | No. | Publikationen | Jahr | Link |
| Journal Article | 458 | Lang, T.; Flachsenberg, F.; von Luxburg, U.; Rarey, M. Feasibility of Active Machine Learning for Multiclass Compound Classification Journal of Chemical Information and Modeling, 56(1): 12-20. |
2016 | Lang, T.; Flachsenberg, F.; von Luxburg, U.; Rarey, M. (2016) Feasibility of Active Machine Learning for Multiclass Compound
Classification . Journal of Chemical Information and Modeling, 56(1):12-20. |
| Journal Article | 480 | Flachsenberg, F.; Andresen, N.; Rarey, M. RingDecomposerLib: An Open-Source Implementation of Unique Ring Families and Other Cycle Bases Journal of Chemical Information and Modeling, 57(2): 122-126. |
2017 | Flachsenberg, F.; Andresen, N.; Rarey, M. (2017) RingDecomposerLib: An Open-Source Implementation of Unique Ring Families and Other Cycle Bases . Journal of Chemical Information and Modeling, 57(2):122-126. |
| Journal Article | 483 | Friedrich, N.-O.; Meyder, A.; Sommer, K.; Flachsenberg, F.; de Bruyn Kops, C.; Rarey, M.; Kirchmair, J. High-quality dataset of protein-bound ligand conformations and its application to benchmarking conformer ensemble generators Journal of Chemical Information and Modeling, 57(3): 529-539. |
2017 | Friedrich, N.-O.; Meyder, A.; Sommer, K.; Flachsenberg, F.; de Bruyn Kops, C.; Rarey, M.; Kirchmair, J. (2017) High-quality dataset of protein-bound ligand conformations and its application to benchmarking conformer ensemble generators . Journal of Chemical Information and Modeling, 57(3):529-539. |
| Journal Article | 490 | Fährrolfes, R.; Bietz, S.; Flachsenberg, F.; Meyder, A.; Nittinger, E.; Otto, T.; Volkamer, A.; Rarey, M. ProteinsPlus: a web portal for structure analysis of macromolecules Nucleic Acids Research, 45: W337-W343. |
2017 | Fährrolfes, R.; Bietz, S.; Flachsenberg, F.; Meyder, A.; Nittinger, E.; Otto, T.; Volkamer, A.; Rarey, M. (2017) ProteinsPlus: a web portal for structure analysis of macromolecules . Nucleic Acids Research, 45:W337-W343. |
| Journal Article | 492 | Bietz, S.; Inhester, T.; Lauck, F.; Sommer, K.; von Behren, M.; Fährrolfes, R.; Flachsenberg, F.; Meyder, A.; Nittinger, E.; Otto, T.; Hilbig, M.; Schomburg, K.; Volkamer, A.; Rarey, M. From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library Journal of Biotechnology, 261: 207-214. |
2017 | Bietz, S.; Inhester, T.; Lauck, F.; Sommer, K.; von Behren, M.; Fährrolfes, R.; Flachsenberg, F.; Meyder, A.; Nittinger, E.; Otto, T.; Hilbig, M.; Schomburg, K.; Volkamer, A.; Rarey, M. (2017) From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library . Journal of Biotechnology, 261:207-214. |
| Journal Article | 499 | Friedrich, N.-O.; de Bruyn Kops, C.; Flachsenberg, F.; Sommer, K.; Rarey, M.; Kirchmair, J. Benchmarking Commercial Conformer Ensemble Generators Journal of Chemical Information and Modeling, 57(11): 2719-2728. |
2017 | Friedrich, N.-O.; de Bruyn Kops, C.; Flachsenberg, F.; Sommer, K.; Rarey, M.; Kirchmair, J. (2017) Benchmarking Commercial Conformer Ensemble Generators . Journal of Chemical Information and Modeling, 57(11):2719-2728. |
| Journal Article | 516 | Nittinger, E.; Flachsenberg, F.; Bietz, S.; Lange, G.; Klein, R.; Rarey, M. Placement of Water Molecules in Protein Structures: From Large-Scale Evaluations to Single-Case Examples Journal of Chemical Information and Modeling, 58(8): 1625-1637. |
2018 | Nittinger, E.; Flachsenberg, F.; Bietz, S.; Lange, G.; Klein, R.; Rarey, M. (2018) Placement of Water Molecules in Protein Structures: From Large-Scale Evaluations to Single-Case Examples . Journal of Chemical Information and Modeling, 58(8):1625-1637. |
| Journal Article | 518 | Meyder, A.; Kampen, S.; Sieg, J.; Fährrolfes, R.; Friedrich, N.-O.; Flachsenberg, F.; Rarey, M. StructureProfiler: An All-In-One Tool for 3D Protein Structure Profiling Bioinformatics, 35(5): 874-876. |
2018 | Meyder, A.; Kampen, S.; Sieg, J.; Fährrolfes, R.; Friedrich, N.-O.; Flachsenberg, F.; Rarey, M. (2018) StructureProfiler: An All-In-One Tool for 3D Protein Structure Profiling . Bioinformatics, 35(5):874-876. |
| Journal Article | 524 | Sommer, K.; Flachsenberg, F.; Rarey, M. NAOMInext - Synthetically feasible fragment growing in a structure-based design context European Journal of Medicinal Chemistry, 163: 747-762. |
2018 | Sommer, K.; Flachsenberg, F.; Rarey, M. (2018) NAOMInext - Synthetically feasible fragment growing in a structure-based design context . European Journal of Medicinal Chemistry, 163:747-762. |
| Journal Article | 531 | Friedrich, N.-O.; Flachsenberg, F.; Meyder, A.; Sommer, K.; Kirchmair, J.; Rarey, M. Conformator: A Novel Method for the Generation of Conformer Ensembles Journal of Chemical Information and Modeling, 59(2): 731-742. |
2019 | Friedrich, N.-O.; Flachsenberg, F.; Meyder, A.; Sommer, K.; Kirchmair, J.; Rarey, M. (2019) Conformator: A Novel Method for the Generation of Conformer Ensembles . Journal of Chemical Information and Modeling, 59(2):731-742. |
| Journal Article | 532 | Sieg, J.; Flachsenberg, F.; Rarey, M. In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening Journal of Chemical Information and Modeling(59): 947-961. |
2019 | Sieg, J.; Flachsenberg, F.; Rarey, M. (2019) In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening . Journal of Chemical Information and Modeling(59):947-961. |
| Journal Article | 538 | Schöning-Stierand, K.; Diedrich, K.; Fährrolfes, R.; Flachsenberg, F.; Meyder, A.; Nittinger, E.; Steinegger, R.; Rarey, M. ProteinsPlus: interactive analysis of protein-ligand binding interfaces Nucleic Acids Research, 48(W1): W48-W53. |
2020 | Schöning-Stierand, K.; Diedrich, K.; Fährrolfes, R.; Flachsenberg, F.; Meyder, A.; Nittinger, E.; Steinegger, R.; Rarey, M. (2020) ProteinsPlus: interactive analysis of protein-ligand binding interfaces . Nucleic Acids Research, 48(W1):W48-W53. |
| Journal Article | 548 | Flachsenberg, F.; Meyder, A.; Sommer, K.; Penner, P.; Rarey, M. A Consistent Scheme for Gradient-Based Optimization of Protein–Ligand Poses Journal of Chemical Information and Modeling, 60(12): 6502–6522. |
2020 | Flachsenberg, F.; Meyder, A.; Sommer, K.; Penner, P.; Rarey, M. (2020) A Consistent Scheme for Gradient-Based Optimization of Protein–Ligand Poses . Journal of Chemical Information and Modeling, 60(12):6502–6522. |
| Journal Article | 551 | Flachsenberg, F.; Rarey, M. LSLOpt: An open‐source implementation of the step‐length controlled LSL‐BFGS algorithm Journal of Computational Chemistry, 42(15): 1095-1100. |
2021 | Flachsenberg, F.; Rarey, M. (2021) LSLOpt: An open‐source implementation of the step‐length controlled LSL‐BFGS algorithm . Journal of Computational Chemistry, 42(15):1095-1100. |
| Journal Article | 561 | Schöning-Stierand, K.; Diedrich, K.; Ehrt, C.; Flachsenberg, F.; Graef, J.; Sieg, J.; Penner, P.; Poppinga, M.; Ungethüm, A.; Rarey, M. ProteinsPlus: a comprehensive collection of web-based molecular modeling tools Nucleic Acids Research, 50(1): W611-W615. |
2022 | Schöning-Stierand, K.; Diedrich, K.; Ehrt, C.; Flachsenberg, F.; Graef, J.; Sieg, J.; Penner, P.; Poppinga, M.; Ungethüm, A.; Rarey, M. (2022) ProteinsPlus: a comprehensive collection of web-based molecular modeling tools . Nucleic Acids Research, 50(1):W611-W615. |
| Journal Article | 565 | Penner, P.; Martiny, V.; Bellmann, L.; Flachsenberg, F.; Gastreich, M.; Theret, I.; Meyer, C.; Rarey, M. FastGrow: on‑the‑fly growing and its application to DYRK1A Journal of Computer-Aided Molecular Design, 36(9): 639-651. |
2022 | Penner, P.; Martiny, V.; Bellmann, L.; Flachsenberg, F.; Gastreich, M.; Theret, I.; Meyer, C.; Rarey, M. (2022) FastGrow: on‑the‑fly growing and its application to DYRK1A . Journal of Computer-Aided Molecular Design, 36(9):639-651. |
| Journal Article | 571 | Pletzer-Zelgert, J.; Ehrt, C.; Fender, I.; Griewel, A.; Flachsenberg, F.; Klebe, G.; Rarey, M. LifeSoaks: a tool for analyzing solvent channels in protein crystals and obstacles for soaking experiments Biological Crystallography, 79(9): 837-856. |
2023 | 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 . Biological Crystallography, 79(9):837-856. |
| Journal Article | 576 | Flachsenberg, F.; Ehrt, C.; Gutermuth, T.; Rarey, M. Redocking the PDB Journal of Chemical Information and Modeling, 64(2): 219-237. |
2023 | Flachsenberg, F.; Ehrt, C.; Gutermuth, T.; Rarey, M. (2023) Redocking the PDB . Journal of Chemical Information and Modeling, 64(2):219-237. |
| Journal Article | 585 | Hönig, S.M.N.; Flachsenberg, F.; Ehrt, C.; Neumann, A.; Schmidt, R.; Lemmen, C.; Rarey, M. SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces Journal of Computer-Aided Molecular Design, 38: 13. |
2024 | Hönig, S.M.N.; Flachsenberg, F.; Ehrt, C.; Neumann, A.; Schmidt, R.; Lemmen, C.; Rarey, M. (2024) SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces . Journal of Computer-Aided Molecular Design, 38:13. |
| Other | 598 | Gutermuth, T.; Ehmki, E. S. R.; Flachsenberg, F.; Penner, P.; Hönig, S. M. N.; Harren, T.; Rarey, M. Enabling automatic generation of protein-ligand complex datasets with atomistic detail BioRxiv |
2026 | Gutermuth, T.; Ehmki, E. S. R.; Flachsenberg, F.; Penner, P.; Hönig, S. M. N.; Harren, T.; Rarey, M. (2026) Enabling automatic generation of protein-ligand complex datasets with atomistic detail . BioRxiv |
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