Publications

Fabian Liessmann, Georg Künze, und Jens Meiler. Improving the modeling of extracellular ligand binding pockets in RosettaGPCR for conformational selection. Int. J. Mol. Sci., (24)9April 2023. [PUMA: topic_lifescience Rosetta; RosettaGPCR; discovery; docking; drug homology ligand modeling; pocket refinement]

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

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

Benjamin P Brown, Oanh Vu, Alexander R Geanes, Sandeepkumar Kothiwale, Mariusz Butkiewicz, Edward W Lowe, Jr, Ralf Mueller, Richard Pape, Jeffrey Mendenhall, und Jens Meiler. Introduction to the BioChemical Library (BCL): An application-based open-source toolkit for integrated cheminformatics and machine learning in computer-aided drug discovery. Front. Pharmacol., (13):833099, Frontiers Media SA, Februar 2022. [PUMA: topic_lifescience BCL; QSAR; biochemical cheminformatics; deep design; discovery; drug library; network; neural open-source]