Christoph Grebner

11 papers Journal 11

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Upgrading Reliability in Molecular Property Prediction by Robust Quantification of Uncertainty from Machine Learning Models. J. Chem. Inf. Model. Alex Kötter, Kanishka Singh, Hans Matter, Gerhard Hessler, Christoph Grebner
2024	J	`jnl`	Many-Shot In-Context Learning for Molecular Inverse Design. CoRR 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
2023	J	`jnl`	Integrating Reaction Schemes, Reagent Databases, and Virtual Libraries into Fragment-Based Design by Reinforcement Learning. J. Chem. Inf. Model. Susanne Sauer, Hans Matter, Gerhard Hessler, Christoph Grebner
2022	J	`jnl`	Interpretation of Structure-Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial Intelligence. J. Chem. Inf. Model. Tobias Harren, Hans Matter, Gerhard Hessler, Matthias Rarey, Christoph Grebner
2020	J	`jnl`	Virtual Screening in the Cloud: How Big Is Big Enough? J. Chem. Inf. Model. Christoph Grebner, Erik Malmerberg, Andrew Shewmaker, José Batista, Anthony Nicholls, Jens Sadowski
2016	J	`jnl`	Binding Mode and Induced Fit Predictions for Prospective Computational Drug Design. J. Chem. Inf. Model. Christoph Grebner, Jessica Iegre, Johan Ulander, Karl Edman, Anders Hogner, Christian Tyrchan
2015	J	`jnl`	Molecular Rift: Virtual Reality for Drug Designers. J. Chem. Inf. Model. Magnus Norrby, Christoph Grebner, Joakim Eriksson, Jonas Boström
2014	J	`jnl`	CAST: A new program package for the accurate characterization of large and flexible molecular systems. J. Comput. Chem. Christoph Grebner, Johannes Becker, Daniel Weber, Daniel Bellinger, Maxim Tafipolski, Charlotte Brückner, Bernd Engels
2013	J	`jnl`	PathOpt - A global transition state search approach: Outline of algorithm. J. Comput. Chem. Christoph Grebner, Lukas P. Pason, Bernd Engels
2012	J	`jnl`	Tabu search based global optimization algorithms for problems in computational chemistry. J. Cheminformatics Christoph Grebner, Johannes Becker, Daniel Weber, Bernd Engels
2011	J	`jnl`	Efficiency of tabu-search-based conformational search algorithms. J. Comput. Chem. Christoph Grebner, Johannes Becker, Svetlana Stepanenko, Bernd Engels