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2020 – today
- 2024
[i1]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 abs/2407.19089 (2024)- 2023
- [j10]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): 5709-5726 (2023) - 2022
- [j9]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): 447-462 (2022) - 2020
- [j8]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): 1432-1444 (2020) - [j7]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): 6120-6134 (2020)
2010 – 2019
- 2019
- [j6]Jan Wenzel, Hans Matter, K. Friedemann Schmidt:
Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Data Sets. J. Chem. Inf. Model. 59(3): 1253-1268 (2019) - 2017
- [j5]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): 1652-1666 (2017) - 2014
- [j4]Ahmed M. El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark:
Quantum-mechanics-based molecular interaction fields for 3D-QSAR. J. Cheminformatics 6(S-1): 10 (2014) - 2013
- [j3]Ahmed M. El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark:
Quantum Mechanics-Based Properties for 3D-QSAR. J. Chem. Inf. Model. 53(6): 1486-1502 (2013) - 2012
- [j2]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): 2441-2453 (2012)
1990 – 1999
- 1999
- [j1]Hans Matter, Thorsten Pötter:
Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subsets. J. Chem. Inf. Comput. Sci. 39(6): 1211-1225 (1999)
Coauthor Index
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