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| Manuscript type (click on type for subselection) | No. | Publications | Year | Link |
|---|---|---|---|---|
| type | No. | Publications | Year | Link |
| 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 | 491 | de Bruyn Kops, Ch.; Friedrich, N.-O.; Kirchmair, J. Alignment-Based Prediction of Sites of Metabolism Journal of Chemical Information and Modeling, 57(6): 1258-1264. |
2017 | de Bruyn Kops, Ch.; Friedrich, N.-O.; Kirchmair, J. (2017) Alignment-Based Prediction of Sites of Metabolism . Journal of Chemical Information and Modeling, 57(6):1258-1264. |
| Journal Article | 494 | Sicho, M.; de Bruyn Kops, C.; Stork, C.; Svozil, D.; Kirchmair, J. FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity Journal of Chemical Information and Modeling, 57(8): 1832-1846. |
2017 | Sicho, M.; de Bruyn Kops, C.; Stork, C.; Svozil, D.; Kirchmair, J. (2017) FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity . Journal of Chemical Information and Modeling, 57(8):1832-1846. |
| Journal Article | 495 | Chen, Y; de Bruyn Kops, C.; Kirchmair, J. Data Resources for the Computer-Guided Discovery of Bioactive Natural Products Journal of Chemical Information and Modeling, 57 (9): 2099-2111. |
2017 | Chen, Y; de Bruyn Kops, C.; Kirchmair, J. (2017) Data Resources for the Computer-Guided Discovery of Bioactive Natural Products . Journal of Chemical Information and Modeling, 57 (9):2099-2111. |
| Journal Article | 499 | Friedrich, N.-O.; de Bruyn Kops, Christina; 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, Christina; 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 | 502 | Stork, C.; Wagner, J.; Friedrich, N.-O.; de Bruyn Kops, C.; Sicho, M.; Kirchmair, J. Hit Dexter: A Machine-Learning Model for the Prediction of Frequent Hitters ChemMedChem: in press. |
2018 | Stork, C.; Wagner, J.; Friedrich, N.-O.; de Bruyn Kops, C.; Sicho, M.; Kirchmair, J. (2018) Hit Dexter: A Machine-Learning Model for the Prediction of Frequent Hitters . ChemMedChem:in press. |
| Journal Article | 554 | Wilm, A.; Norinder, U.; Agea, M.I.; de Bruyn Kops, C.; Stork, C.; Kühnl, J.; Kirchmair, J. Skin Doctor CP: Conformal Prediction of the Skin Sensitization Potential of Small Organic Molecules Chemical Research in Toxicology, 34(2): 330-344. |
2021 | Wilm, A.; Norinder, U.; Agea, M.I.; de Bruyn Kops, C.; Stork, C.; Kühnl, J.; Kirchmair, J. (2021) Skin Doctor CP: Conformal Prediction of the Skin Sensitization Potential of Small Organic Molecules . Chemical Research in Toxicology, 34(2):330-344. |
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