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Journal of Computer-Aided Molecular Design
|
December 11, 2023
QM assisted ML for <sup>19</sup>F NMR chemical shift prediction
Patrick Penner, Anna Vulpetti
Journal of Chemical Information and Modeling
|
October 21, 2020
Topological Similarity Search in Large Combinatorial Fragment Spaces
Louis Bellmann, Patrick Penner, Matthias Rarey
Journal of Chemical Information and Modeling
|
October 26, 2019
Connected Subgraph Fingerprints: Representing Molecules Using Exhaustive Subgraph Enumeration
Louis Bellmann, Patrick Penner, Matthias Rarey
Journal of Chemical Information and Modeling
|
January 20, 2022
Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs
Louis Bellmann, Patrick Penner, Marcus Gastreich, et al.
Chemmedchem
|
June 9, 2026
Integrating <sup>19</sup>Focused Screening with Make-On-Demand Chemical Spaces for Enhanced Fragment Follow-Up
Patrick Penner, Christelle Henry, Martin Schröder, et al.
Journal of Chemical Information and Modeling
|
December 1, 2020
A Consistent Scheme for Gradient-Based Optimization of Protein<b>-</b>Ligand Poses
Florian Flachsenberg, Agnes Meyder, Kai Sommer, et al.
Journal of Chemical Information and Modeling
|
June 9, 2025
SmartChemist─Simplifying Communication About Organic Chemical Structures
Torben Gutermuth, Patrick Penner, Jochen Sieg, et al.
Journal of Chemical Information and Modeling
|
March 23, 2022
The Torsion Library: Semiautomated Improvement of Torsion Rules with SMARTScompare
Patrick Penner, Wolfgang Guba, Robert Schmidt, et al.
Journal of Chemical Information and Modeling
|
November 16, 2020
Shape-Based Descriptors for Efficient Structure-Based Fragment Growing
Patrick Penner, Virginie Martiny, Arnaud Gohier, et al.
Journal of Computer-Aided Molecular Design
|
August 21, 2022
FastGrow: on-the-fly growing and its application to DYRK1A
Patrick Penner, Virginie Martiny, Louis Bellmann, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 13) with videos related to
Sort By:
Page
of 2
Journal of Computer-Aided Molecular Design
|
December 11, 2023
QM assisted ML for <sup>19</sup>F NMR chemical shift prediction
Patrick Penner, Anna Vulpetti
Journal of Chemical Information and Modeling
|
October 21, 2020
Topological Similarity Search in Large Combinatorial Fragment Spaces
Louis Bellmann, Patrick Penner, Matthias Rarey
Journal of Chemical Information and Modeling
|
October 26, 2019
Connected Subgraph Fingerprints: Representing Molecules Using Exhaustive Subgraph Enumeration
Louis Bellmann, Patrick Penner, Matthias Rarey
Journal of Chemical Information and Modeling
|
January 20, 2022
Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs
Louis Bellmann, Patrick Penner, Marcus Gastreich, et al.
Chemmedchem
|
June 9, 2026
Integrating <sup>19</sup>Focused Screening with Make-On-Demand Chemical Spaces for Enhanced Fragment Follow-Up
Patrick Penner, Christelle Henry, Martin Schröder, et al.
Journal of Chemical Information and Modeling
|
December 1, 2020
A Consistent Scheme for Gradient-Based Optimization of Protein<b>-</b>Ligand Poses
Florian Flachsenberg, Agnes Meyder, Kai Sommer, et al.
Journal of Chemical Information and Modeling
|
June 9, 2025
SmartChemist─Simplifying Communication About Organic Chemical Structures
Torben Gutermuth, Patrick Penner, Jochen Sieg, et al.
Journal of Chemical Information and Modeling
|
March 23, 2022
The Torsion Library: Semiautomated Improvement of Torsion Rules with SMARTScompare
Patrick Penner, Wolfgang Guba, Robert Schmidt, et al.
Journal of Chemical Information and Modeling
|
November 16, 2020
Shape-Based Descriptors for Efficient Structure-Based Fragment Growing
Patrick Penner, Virginie Martiny, Arnaud Gohier, et al.
Journal of Computer-Aided Molecular Design
|
August 21, 2022
FastGrow: on-the-fly growing and its application to DYRK1A
Patrick Penner, Virginie Martiny, Louis Bellmann, et al.
Page
of 2