• case-insensitive prefix search: default
  e.g., sig matches "SIGIR" as well as "signal"
• exact word search: append dollar sign ($) to word
  e.g., graph$ matches "graph", but not "graphics"
• boolean and: separate words by space
  e.g., codd model
• boolean or: connect words by pipe symbol (|)
  e.g., graph|network

Update May 7, 2017: Please note that we had to disable the phrase search operator (.) and the boolean not operator (-) due to technical problems. For the time being, phrase search queries will yield regular prefix search result, and search terms preceded by a minus will be interpreted as regular (positive) search terms.

found 16 matches

• 2024
• 
  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)
• 
  Inass Soukarieh, Gerhard Hessler, Hervé Minoux, Marcel Mohr, K. Friedemann Schmidt, Jan Wenzel, Pierre Barbillon, Hugo Gangloff, Pierre Gloaguen:
  HyperSBINN: A Hypernetwork-Enhanced Systems Biology-Informed Neural Network for Efficient Drug Cardiosafety Assessment. CoRR abs/2408.14266 (2024)
• 2023
• 
  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
• 
  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)
• 2021
• 
  Nicolas Tielker, Lukas Eberlein, Gerhard Hessler, K. Friedemann Schmidt, Stefan Güssregen, Stefan M. Kast:
  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. 35(4): 453-472 (2021)
• 2020
• 
  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)
• 
  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)
• 2018
• 
  Gerhard Gudergan, Hans Heikenfeld, Andre Hessler:
  Service Innovation Blocks. ICE/ITMC 2018: 1-7
• 2017
• 
  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)
• 
  Heike Thomas, Matthias Hennemann, Patrick Kibies, Franziska Hoffgaard, Stefan Güssregen, Gerhard Hessler, Stefan M. Kast, Timothy Clark:
  The hpCADD NDDO Hamiltonian: Parametrization. J. Chem. Inf. Model. 57(8): 1907-1922 (2017)
• 2014
• 
  Jens Kunze, Nickolay Todoroff, Petra Schneider, Tiago Rodrigues, Tim Geppert, Felix Reisen, Herman Schreuder, Joachim Saas, Gerhard Hessler, Karl-Heinz Baringhaus, Gisbert Schneider:
  Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors. J. Chem. Inf. Model. 54(3): 987-991 (2014)
• 2012
• 
  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)
• 2011
• 
  K. Friedemann Schmidt, Andreas Evers, Alexander Amberg, Gerhard Hessler, Catherine Robles, Karl-Heinz Baringhaus:
  Phototoxicity - from molecular descriptors to classification models. J. Cheminformatics 3(S-1): 10 (2011)
• 2010
• 
  Karl-Heinz Baringhaus, Gerhard Hessler, Thomas Klabunde:
  Current aspects and future trends of computer-aided rescaffolding. J. Cheminformatics 2(S-1): 19 (2010)
• 
  Gerhard Hessler, Oliver Korb, Peter Monecke, Thomas Stützle, Thomas E. Exner:
  pharmACOphore: multiple flexible ligand alignment based on ant colony optimization. J. Cheminformatics 2(S-1): 17 (2010)
• 
  Oliver Korb, Peter Monecke, Gerhard Hessler, Thomas Stützle, Thomas E. Exner:
  pharmACOphore: Multiple Flexible Ligand Alignment Based on Ant Colony Optimization. J. Chem. Inf. Model. 50(9): 1669-1681 (2010)