Publications

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;]

Eli Fritz McDonald, Hope Woods, Shannon T Smith, Minsoo Kim, Clara T Schoeder, Lars Plate, and Jens Meiler. Structural comparative modeling of multi-domain F508del CFTR. Biomolecules, (12)3:471, MDPI AG, March 2022. [PUMA: VX-809; chaperones; comparative computational cystic discovery disease; drug fibrosis; folding modeling; pharmacological protein structure-based topic_lifescience]

D Sala, H Batebi, K Ledwitch, P W Hildebrand, and J Meiler. Targeting in silico GPCR conformations with ultra-large library screening for hit discovery. Trends Pharmacol. Sci., (44)3:150--161, Elsevier BV, March 2023. [PUMA: AlphaFold; GPCR; biased discovery; drug library ligands; structure-based topic_lifescience ultra-large]