Patrick Penner

Publication Activity (10 Years)

Years Active: 2019-2023
Publications (10 Years): 9

Top Topics

Quality Control

Crystal Structure

Molecular Docking

Top Venues

Journal of chemical information and modeling

Journal of computer-aided molecular design

Nucleic acids research

This page only lists publications with an associated author ORCID identifier.

Publications

Patrick Penner, Anna Vulpetti
QM assisted ML for 19 F NMR chemical shift prediction. Journal of computer-aided molecular design 38 (1) (2023)
Patrick Penner, Wolfgang Guba, Robert Schmidt, Agnes Meyder, Martin Stahl, Matthias Rarey
The Torsion Library: Semiautomated Improvement of Torsion Rules with SMARTScompare. Journal of chemical information and modeling 62 (7) (2022)
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 research (2022)
Louis Bellmann, Patrick Penner, Marcus Gastreich, Matthias Rarey
Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs. Journal of chemical information and modeling 62 (3) (2022)
Patrick Penner, Virginie Martiny, Louis Bellmann, Florian Flachsenberg, Marcus Gastreich, Isabelle Theret, Christophe Meyer, Matthias Rarey
FastGrow: on-the-fly growing and its application to DYRK1A. Journal of computer-aided molecular design 36 (9) (2022)
Louis Bellmann, Patrick Penner, Matthias Rarey
Topological Similarity Search in Large Combinatorial Fragment Spaces. Journal of chemical information and modeling 61 (1) (2020)
Florian Flachsenberg, Agnes Meyder, Kai Sommer, Patrick Penner, Matthias Rarey
A Consistent Scheme for Gradient-Based Optimization of Protein-Ligand Poses. Journal of chemical information and modeling 60 (12) (2020)
Patrick Penner, Virginie Martiny, Arnaud Gohier, Marcus Gastreich, Pierre Ducrot, David Brown, Matthias Rarey
Shape-Based Descriptors for Efficient Structure-Based Fragment Growing. Journal of chemical information and modeling 60 (12) (2020)
Louis Bellmann, Patrick Penner, Matthias Rarey
Connected Subgraph Fingerprints: Representing Molecules Using Exhaustive Subgraph Enumeration. Journal of chemical information and modeling 59 (11) (2019)