Gerhard Hessler

According to our database, Gerhard Hessler authored at least 14 papers between 2010 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2024

HyperSBINN: A Hypernetwork-Enhanced Systems Biology-Informed Neural Network for Efficient Drug Cardiosafety Assessment.

Inass Soukarieh, Gerhard Hessler, Hervé Minoux, Marcel Mohr, K. Friedemann Schmidt, Jan Wenzel, Pierre Barbillon, Hugo Gangloff, Pierre Gloaguen

CoRR, 2024

Many-Shot In-Context Learning for Molecular Inverse Design.

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

CoRR, 2024

2023

Integrating Reaction Schemes, Reagent Databases, and Virtual Libraries into Fragment-Based Design by Reinforcement Learning.

Susanne Sauer, Hans Matter, Gerhard Hessler, Christoph Grebner

J. Chem. Inf. Model., September, 2023

2022

Interpretation of Structure-Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial Intelligence.

Tobias Harren, Hans Matter, Gerhard Hessler, Matthias Rarey, Christoph Grebner

J. Chem. Inf. Model., 2022

2021

Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?

Nicolas Tielker, Lukas Eberlein, Gerhard Hessler, K. Friedemann Schmidt, Stefan Güssregen, Stefan M. Kast

J. Comput. Aided Mol. Des., 2021

2020

Using Graph Databases to Investigate Trends in Structure-Activity Relationship Networks.

Hans Matter, Christian Buning, Dan Dragos Stefanescu, Sven Ruf, Gerhard Hessler

J. Chem. Inf. Model., 2020

Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations.

Daniel Cappel, Steven Jerome, Gerhard Hessler, Hans Matter

J. Chem. Inf. Model., 2020

2017

The hpCADD NDDO Hamiltonian: Parametrization.

Heike Thomas, Matthias Hennemann, Patrick Kibies, Franziska Hoffgaard, Stefan Güssregen, Gerhard Hessler, Stefan M. Kast, Timothy Clark

J. Chem. Inf. Model., August, 2017

Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series.

Stefan Güssregen, Hans Matter, Gerhard Hessler, Evanthia Lionta, Jochen Heil, Stefan M. Kast

J. Chem. Inf. Model., July, 2017

2014

Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors.

Jens Kunze, Nickolay Todoroff, Petra Schneider, Tiago Rodrigues, Tim Geppert, Felix Reisen, Herman Schreuder, Joachim Saas, Gerhard Hessler, Karl-Heinz Baringhaus, Gisbert Schneider

J. Chem. Inf. Model., 2014

2012

3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions.

Stefan Güssregen, Hans Matter, Gerhard Hessler, Marco Müller, K. Friedemann Schmidt, Timothy Clark

J. Chem. Inf. Model., 2012

2011

Phototoxicity - from molecular descriptors to classification models.

K. Friedemann Schmidt, Andreas Evers, Alexander Amberg, Gerhard Hessler, Catherine Robles, Karl-Heinz Baringhaus

J. Cheminformatics, 2011

2010

pharmACOphore: Multiple Flexible Ligand Alignment Based on Ant Colony Optimization.

Oliver Korb, Peter Monecke, Gerhard Hessler, Thomas Stützle, Thomas E. Exner

J. Chem. Inf. Model., 2010

Current aspects and future trends of computer-aided rescaffolding.

Karl-Heinz Baringhaus, Gerhard Hessler, Thomas Klabunde

J. Cheminformatics, 2010