Gerhard Hessler

Publication Activity (10 Years)

Years Active: 2010-2024
Publications (10 Years): 8

Top Topics

Protein Families

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

Saeed Moayedpour, Alejandro Corrochano-Navarro, Faryad Sahneh, Shahriar Noroozizadeh, Alexander Koetter, Jiri Vymetal, Lorenzo Kogler-Anele, Pablo Mas, Yasser Jangjou, Sizhen Li, Michael Bailey, Marc Bianciotto, Hans Matter, Christoph Grebner, Gerhard Hessler, Ziv Bar-Joseph, Sven Jager
Many-Shot In-Context Learning for Molecular Inverse Design. CoRR (2024)
Susanne Sauer, Hans Matter, Gerhard Hessler, Christoph Grebner
Integrating Reaction Schemes, Reagent Databases, and Virtual Libraries into Fragment-Based Design by Reinforcement Learning. J. Chem. Inf. Model. 63 (18) (2023)
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) (2022)
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) (2021)
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) (2020)
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) (2020)
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) (2017)
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) (2017)
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) (2014)
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) (2012)
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) (2011)
Karl-Heinz Baringhaus, Gerhard Hessler, Thomas Klabunde
Current aspects and future trends of computer-aided rescaffolding. J. Cheminformatics 2 (S-1) (2010)
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) (2010)
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) (2010)