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2020 – today
- 2022
[j12]Tobias Harren, Hans Matter
, Gerhard Hessler, Matthias Rarey, Christoph Grebner:
Interpretation of Structure-Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial Intelligence. J. Chem. Inf. Model. 62(3): 447-462 (2022)- 2021
- [j11]Nicolas Tielker, Lukas Eberlein, Gerhard Hessler, K. Friedemann Schmidt, Stefan Güssregen, Stefan M. Kast:
Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges? J. Comput. Aided Mol. Des. 35(4): 453-472 (2021) - 2020
- [j10]Daniel Cappel, Steven Jerome, Gerhard Hessler, Hans Matter:
Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations. J. Chem. Inf. Model. 60(3): 1432-1444 (2020) - [j9]Hans Matter, Christian Buning, Dan Dragos Stefanescu, Sven Ruf, Gerhard Hessler:
Using Graph Databases to Investigate Trends in Structure-Activity Relationship Networks. J. Chem. Inf. Model. 60(12): 6120-6134 (2020)
2010 – 2019
- 2017
- [j8]Stefan Güssregen, Hans Matter, Gerhard Hessler, Evanthia Lionta, Jochen Heil, Stefan M. Kast:
Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series. J. Chem. Inf. Model. 57(7): 1652-1666 (2017) - [j7]Heike Thomas, Matthias Hennemann, Patrick Kibies, Franziska Hoffgaard, Stefan Güssregen, Gerhard Hessler, Stefan M. Kast, Timothy Clark:
The hpCADD NDDO Hamiltonian: Parametrization. J. Chem. Inf. Model. 57(8): 1907-1922 (2017) - 2014
- [j6]Jens Kunze, Nickolay Todoroff, Petra Schneider, Tiago Rodrigues, Tim Geppert, Felix Reisen, Herman Schreuder, Joachim Saas, Gerhard Hessler, Karl-Heinz Baringhaus, Gisbert Schneider:
Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors. J. Chem. Inf. Model. 54(3): 987-991 (2014) - 2012
- [j5]Stefan Güssregen, Hans Matter, Gerhard Hessler, Marco Müller, K. Friedemann Schmidt, Timothy Clark:
3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions. J. Chem. Inf. Model. 52(9): 2441-2453 (2012) - 2011
- [j4]K. Friedemann Schmidt, Andreas Evers, Alexander Amberg, Gerhard Hessler, Catherine Robles, Karl-Heinz Baringhaus:
Phototoxicity - from molecular descriptors to classification models. J. Cheminformatics 3(S-1): 10 (2011) - 2010
- [j3]Gerhard Hessler, Oliver Korb, Peter Monecke, Thomas Stützle, Thomas E. Exner:
pharmACOphore: multiple flexible ligand alignment based on ant colony optimization. J. Cheminformatics 2(S-1): 17 (2010) - [j2]Karl-Heinz Baringhaus, Gerhard Hessler, Thomas Klabunde:
Current aspects and future trends of computer-aided rescaffolding. J. Cheminformatics 2(S-1): 19 (2010) - [j1]Oliver Korb, Peter Monecke, Gerhard Hessler, Thomas Stützle, Thomas E. Exner:
pharmACOphore: Multiple Flexible Ligand Alignment Based on Ant Colony Optimization. J. Chem. Inf. Model. 50(9): 1669-1681 (2010)
Coauthor Index
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