Gerhard Hessler
According to our database1,
Gerhard Hessler
authored at least 12 papers
between 2010 and 2023.
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Bibliography
2023
Integrating Reaction Schemes, Reagent Databases, and Virtual Libraries into Fragment-Based Design by Reinforcement Learning.
J. Chem. Inf. Model., September, 2023
2022
Interpretation of Structure-Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial Intelligence.
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?
J. Comput. Aided Mol. Des., 2021
2020
Using Graph Databases to Investigate Trends in Structure-Activity Relationship Networks.
J. Chem. Inf. Model., 2020
Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations.
J. Chem. Inf. Model., 2020
2017
Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series.
J. Chem. Inf. Model., July, 2017
2014
Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors.
J. Chem. Inf. Model., 2014
2012
3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions.
J. Chem. Inf. Model., 2012
2011
J. Cheminformatics, 2011
2010
J. Chem. Inf. Model., 2010
J. Cheminformatics, 2010