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2020 – today
- 2024
[j9]Patrick Penner
, Anna Vulpetti:
QM assisted ML for 19F NMR chemical shift prediction. J. Comput. Aided Mol. Des. 38(1): 4 (2024)- 2022
- [b1]Patrick Penner:
Shape-based methods for Structure-based Fragment Growing. University of Hamburg, Germany, 2022 - [j8]Patrick Penner, Virginie Y. Martiny, Louis Bellmann, Florian Flachsenberg, Marcus Gastreich, Isabelle Theret, Christophe Meyer, Matthias Rarey:
FastGrow: on-the-fly growing and its application to DYRK1A. J. Comput. Aided Mol. Des. 36(9): 639-651 (2022) - [j7]Louis Bellmann, Patrick Penner, Marcus Gastreich, Matthias Rarey:
Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs. J. Chem. Inf. Model. 62(3): 553-566 (2022) - [j6]Patrick Penner, Wolfgang Guba, Robert Schmidt, Agnes Meyder, Martin Stahl, Matthias Rarey:
The Torsion Library: Semiautomated Improvement of Torsion Rules with SMARTScompare. J. Chem. Inf. Model. 62(7): 1644-1653 (2022) - [j5]Katrin Schöning-Stierand, Konrad Diedrich, Christiane Ehrt, Florian Flachsenberg, Joel Graef, Jochen Sieg, Patrick Penner, Martin Poppinga, Annett Ungethüm, Matthias Rarey:
ProteinsPlus: a comprehensive collection of web-based molecular modeling tools. Nucleic Acids Res. 50(W1): 611-615 (2022) - 2021
- [j4]Louis Bellmann, Patrick Penner, Matthias Rarey:
Topological Similarity Search in Large Combinatorial Fragment Spaces. J. Chem. Inf. Model. 61(1): 238-251 (2021) - 2020
- [j3]Patrick Penner, Virginie Y. Martiny, Arnaud Gohier, Marcus Gastreich, Pierre Ducrot, David Brown, Matthias Rarey:
Shape-Based Descriptors for Efficient Structure-Based Fragment Growing. J. Chem. Inf. Model. 60(12): 6269-6281 (2020) - [j2]Florian Flachsenberg, Agnes Meyder, Kai Sommer, Patrick Penner, Matthias Rarey:
A Consistent Scheme for Gradient-Based Optimization of Protein-Ligand Poses. J. Chem. Inf. Model. 60(12): 6502-6522 (2020)
2010 – 2019
- 2019
- [j1]Louis Bellmann, Patrick Penner, Matthias Rarey:
Connected Subgraph Fingerprints: Representing Molecules Using Exhaustive Subgraph Enumeration. J. Chem. Inf. Model. 59(11): 4625-4635 (2019)
Coauthor Index
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