Efficiency of tabu-search-based conformational search algorithms. - Christoph Grebner; Johannes Becker; Svetlana Stepanenko; Bernd Engels (J. Comput. Chem., 2011)

Tabu search based global optimization algorithms for problems in computational chemistry. - Christoph Grebner; Johannes Becker; Daniel Weber 011; Bernd Engels (J. Cheminformatics, 2012)

PathOpt - A global transition state search approach: Outline of algorithm. - Christoph Grebner; Lukas P. Pason; Bernd Engels (J. Comput. Chem., 2013)

CAST: A new program package for the accurate characterization of large and flexible molecular systems. - Christoph Grebner; Johannes Becker; Daniel Weber 011; Daniel Bellinger; Maxim Tafipolski; Charlotte Brückner; Bernd Engels (J. Comput. Chem., 2014)

Molecular Rift: Virtual Reality for Drug Designers. - Magnus Norrby; Christoph Grebner; Joakim Eriksson; Jonas Boström (J. Chem. Inf. Model., 2015)

Binding Mode and Induced Fit Predictions for Prospective Computational Drug Design. - Christoph Grebner; Jessica Iegre; Johan Ulander; Karl Edman; Anders Hogner; Christian Tyrchan (J. Chem. Inf. Model., 2016)

Virtual Screening in the Cloud: How Big Is Big Enough? - Christoph Grebner; Erik Malmerberg; Andrew Shewmaker; José Batista; Anthony Nicholls; Jens Sadowski (J. Chem. Inf. Model., 2020)

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)