Publications

Nico Domschke, Bruno Schmidt, Thomas Gatter, Richard Golnik, Paul Eisenhuth, Fabian Liessmann, Jens Meiler, and Peter F Stadler. Crossover Operators for Molecular Graphs with an Application to Virtual Drug Screening. American Chemical Society (ACS), September 2024. [PUMA: Crossover Drug Graphs Molecular Operators Screening Virtual Xack Yaff] URL

Paul Eisenhuth, Fabian Liessmann, Rocco Moretti, and Jens Meiler. REvoLd: Ultra-Large Library Screening with an Evolutionary Algorithm in Rosetta. 2024. [PUMA: Algorithm Evolutionary Library REvoLd Rosetta Screening Ultra-Large imported nopdf] URL

Sarah Naomi Bolz, Sebastian Salentin, Gary Jennings, V Joachim Haupt, Jared Sterneckert, and Michael Schroeder. Structural binding site comparisons reveal Crizotinib as a novel LRRK2 inhibitor. Comput. Struct. Biotechnol. J., (19):3674--3681, Elsevier BV, June 2021. [PUMA: Binding Crizotinib; Drug LRRK2; Protein-ligand Structure-based interactions; repositioning; screening site;]