Gerhard Hessler

16 papers Journal 16

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Upgrading Reliability in Molecular Property Prediction by Robust Quantification of Uncertainty from Machine Learning Models. J. Chem. Inf. Model. Alex Kötter, Kanishka Singh, Hans Matter, Gerhard Hessler, Christoph Grebner
2024	J	`jnl`	HyperSBINN: A Hypernetwork-Enhanced Systems Biology-Informed Neural Network for Efficient Drug Cardiosafety Assessment. CoRR Inass Soukarieh, Gerhard Hessler, Hervé Minoux, Marcel Mohr, K. Friedemann Schmidt, Jan Wenzel, Pierre Barbillon, Hugo Gangloff, Pierre Gloaguen
2024	J	`jnl`	Many-Shot In-Context Learning for Molecular Inverse Design. CoRR 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
2023	J	`jnl`	Integrating Reaction Schemes, Reagent Databases, and Virtual Libraries into Fragment-Based Design by Reinforcement Learning. J. Chem. Inf. Model. Susanne Sauer, Hans Matter, Gerhard Hessler, Christoph Grebner
2022	J	`jnl`	Interpretation of Structure-Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial Intelligence. J. Chem. Inf. Model. Tobias Harren, Hans Matter, Gerhard Hessler, Matthias Rarey, Christoph Grebner
2021	J	`jnl`	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. Nicolas Tielker, Lukas Eberlein, Gerhard Hessler, K. Friedemann Schmidt, Stefan Güssregen, Stefan M. Kast
2020	J	`jnl`	Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations. J. Chem. Inf. Model. Daniel Cappel, Steven Jerome, Gerhard Hessler, Hans Matter
2020	J	`jnl`	Using Graph Databases to Investigate Trends in Structure-Activity Relationship Networks. J. Chem. Inf. Model. Hans Matter, Christian Buning, Dan Dragos Stefanescu, Sven Ruf, Gerhard Hessler
2017	J	`jnl`	The hpCADD NDDO Hamiltonian: Parametrization. J. Chem. Inf. Model. Heike Thomas, Matthias Hennemann, Patrick Kibies, Franziska Hoffgaard, Stefan Güssregen, Gerhard Hessler, Stefan M. Kast, Timothy Clark
2017	J	`jnl`	Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series. J. Chem. Inf. Model. Stefan Güssregen, Hans Matter, Gerhard Hessler, Evanthia Lionta, Jochen Heil, Stefan M. Kast
2014	J	`jnl`	Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors. J. Chem. Inf. Model. Jens Kunze, Nickolay Todoroff, Petra Schneider, Tiago Rodrigues, Tim Geppert, Felix Reisen, Herman Schreuder, Joachim Saas, Gerhard Hessler, Karl-Heinz Baringhaus, Gisbert Schneider
2012	J	`jnl`	3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions. J. Chem. Inf. Model. Stefan Güssregen, Hans Matter, Gerhard Hessler, Marco Müller, K. Friedemann Schmidt, Timothy Clark
2011	J	`jnl`	Phototoxicity - from molecular descriptors to classification models. J. Cheminformatics K. Friedemann Schmidt, Andreas Evers, Alexander Amberg, Gerhard Hessler, Catherine Robles, Karl-Heinz Baringhaus
2010	J	`jnl`	Current aspects and future trends of computer-aided rescaffolding. J. Cheminformatics Karl-Heinz Baringhaus, Gerhard Hessler, Thomas Klabunde
2010	J	`jnl`	pharmACOphore: Multiple Flexible Ligand Alignment Based on Ant Colony Optimization. J. Chem. Inf. Model. Oliver Korb, Peter Monecke, Gerhard Hessler, Thomas Stützle, Thomas E. Exner
2010	J	`jnl`	pharmACOphore: multiple flexible ligand alignment based on ant colony optimization. J. Cheminformatics Gerhard Hessler, Oliver Korb, Peter Monecke, Thomas Stützle, Thomas E. Exner