Current aspects and future trends of computer-aided rescaffolding. - Karl-Heinz Baringhaus; Gerhard Hessler; Thomas Klabunde (J. Cheminformatics, 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)

Phototoxicity - from molecular descriptors to classification models. - K. Friedemann Schmidt; Andreas Evers; Alexander Amberg; Gerhard Hessler; Catherine Robles; Karl-Heinz Baringhaus (J. Cheminformatics, 2011)

3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions. - Stefan Güssregen; Hans Matter; Gerhard Hessler; Marco Müller 002; K. Friedemann Schmidt; Timothy Clark (J. Chem. Inf. Model., 2012)

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)

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., 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., 2017)

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)

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)

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)

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)

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., 2023)

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; et al. (CoRR, 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)