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Journal of Chemical Information and Modeling|August 20, 2025
A Benchmark Set of Bioactive Molecules for Diversity Analysis of Compound Libraries and Combinatorial Chemical SpacesAlexander Neumann, Raphael KleinJournal of Chemical Information and Modeling|June 2, 2022
Calculating and Optimizing Physicochemical Property Distributions of Large Combinatorial Fragment SpacesLouis Bellmann, Raphael Klein, Matthias RareyJournal of Chemical Information and Modeling|September 3, 2021
Maximum Common Substructure Searching in Combinatorial Make-on-Demand Compound SpacesRobert Schmidt, Raphael Klein, Matthias RareyACS Medicinal Chemistry Letters|April 20, 2023
Relevance of the Trillion-Sized Chemical Space "eXplore" as a Source for Drug DiscoveryAlexander Neumann, Lester Marrison, Raphael KleinScientific Data|June 23, 2025
SAVI Space-combinatorial encoding of the billion-size synthetically accessible virtual inventoryMalte Korn, Philip Judson, Raphael Klein, et al.Journal of Chemical Information and Modeling|July 10, 2026
Strategies for Identifying Molecules of Interest in Large Chemical SpacesRaphael Klein, Sascha Jung, Alexander Neumann, et al.Biomolecules|February 21, 2020
Targeting the Class A Carbapenemase GES-5 via Virtual ScreeningRaphael Klein, Laura Cendron, Martina Montanari, et al.Journal of Agricultural and Food Chemistry|September 11, 2018
Effect of Malt-Derived Potential Antioxidants on Dimethyl Sulfide OxidationMatthias Baldus, Sarah Majetschak, Daniel Hass, et al.Plos One|November 30, 2018
In silico identification and experimental validation of hits active against KPC-2 β-lactamaseRaphael Klein, Pasquale Linciano, Giuseppe Celenza, et al.Chemmedchem|June 30, 2021
An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for AntibioticsLudvik Olai Espeland, Charis Georgiou, Raphael Klein, et al.Pageof 2