PLIP: fully automated protein–ligand interaction profiler S Salentin, S Schreiber, VJ Haupt, MF Adasme, M Schroeder Nucleic acids research 43 (W1), W443-W447, 2015 | 1919 | 2015 |
PLIP 2021: Expanding the scope of the protein–ligand interaction profiler to DNA and RNA MF Adasme, KL Linnemann, SN Bolz, F Kaiser, S Salentin, VJ Haupt, ... Nucleic acids research 49 (W1), W530-W534, 2021 | 1145 | 2021 |
Drug promiscuity in PDB: protein binding site similarity is key VJ Haupt, S Daminelli, M Schroeder PLoS one 8 (6), e65894, 2013 | 181 | 2013 |
Old friends in new guise: repositioning of known drugs with structural bioinformatics VJ Haupt, M Schroeder Briefings in bioinformatics 12 (4), 312-326, 2011 | 170 | 2011 |
Polypharmacology rescored: Protein–ligand interaction profiles for remote binding site similarity assessment S Salentin, VJ Haupt, S Daminelli, M Schroeder Progress in biophysics and molecular biology 116 (2-3), 174-186, 2014 | 156 | 2014 |
Pioneering topological methods for network-based drug–target prediction by exploiting a brain-network self-organization theory C Durán, S Daminelli, JM Thomas, VJ Haupt, M Schroeder, ... Briefings in bioinformatics 19 (6), 1183-1202, 2018 | 70 | 2018 |
New HSP27 inhibitors efficiently suppress drug resistance development in cancer cells JC Heinrich, S Donakonda, VJ Haupt, P Lennig, Y Zhang, M Schroeder Oncotarget 7 (42), 68156, 2016 | 66 | 2016 |
Drug repositioning through incomplete bi-cliques in an integrated drug–target–disease network S Daminelli, VJ Haupt, M Reimann, M Schroeder Integrative Biology 4 (7), 778-788, 2012 | 64 | 2012 |
From malaria to cancer: Computational drug repositioning of amodiaquine using PLIP interaction patterns S Salentin, MF Adasme, JC Heinrich, VJ Haupt, S Daminelli, Y Zhang, ... Scientific reports 7 (1), 11401, 2017 | 56 | 2017 |
The chemical class of quinazoline compounds provides a core structure for the design of anticytomegaloviral kinase inhibitors C Hutterer, S Hamilton, M Steingruber, I Zeitträger, H Bahsi, N Thuma, ... Antiviral Research 134, 130-143, 2016 | 50 | 2016 |
Chemoinformatic analysis of biologically active macrocycles W Brandt, VJ Haupt, LA Wessjohann Current topics in medicinal chemistry 10 (14), 1361-1379, 2010 | 39 | 2010 |
The structural basis of the genetic code: amino acid recognition by aminoacyl-tRNA synthetases F Kaiser, S Krautwurst, S Salentin, VJ Haupt, C Leberecht, S Bittrich, ... Scientific Reports 10 (1), 12647, 2020 | 37 | 2020 |
Discovery of Mycobacterium tuberculosis InhA Inhibitors by Binding Sites Comparison and Ligands Prediction T Štular, S Lešnik, K Rožman, J Schink, M Zdouc, A Ghysels, F Liu, ... Journal of medicinal chemistry 59 (24), 11069-11078, 2016 | 34 | 2016 |
Repositioned drugs for chagas disease unveiled via structure-based drug repositioning MF Adasme, SN Bolz, L Adelmann, S Salentin, VJ Haupt, ... International Journal of Molecular Sciences 21 (22), 8809, 2020 | 32 | 2020 |
Structure-based drug repositioning explains ibrutinib as VEGFR2 inhibitor MF Adasme, D Parisi, K Van Belle, S Salentin, VJ Haupt, GS Jennings, ... PLoS One 15 (5), e0233089, 2020 | 28 | 2020 |
Computational drug repositioning for chagas disease using protein-ligand interaction profiling A Juárez-Saldivar, M Schroeder, S Salentin, VJ Haupt, E Saavedra, ... International journal of molecular sciences 21 (12), 4270, 2020 | 27 | 2020 |
Backbone brackets and arginine tweezers delineate class I and class II aminoacyl tRNA synthetases F Kaiser, S Bittrich, S Salentin, C Leberecht, VJ Haupt, S Krautwurst, ... PLoS computational biology 14 (4), e1006101, 2018 | 22 | 2018 |
Computational drug repositioning by target hopping: A use case in chagas disease V Joachim Haupt, J E. Aguilar Uvalle, S Salentin, S Daminelli, ... Current Pharmaceutical Design 22 (21), 3124-3134, 2016 | 18 | 2016 |
An interaction-based drug discovery screen explains known SARS-CoV-2 inhibitors and predicts new compound scaffolds P Schake, K Dishnica, F Kaiser, C Leberecht, VJ Haupt, M Schroeder Scientific Reports 13 (1), 9204, 2023 | 14 | 2023 |
AI-powered virtual screening of large compound libraries leads to the discovery of novel inhibitors of Sirtuin-1 A Gryniukova, F Kaiser, I Myziuk, D Alieksieieva, C Leberecht, PP Heym, ... Journal of Medicinal Chemistry 66 (15), 10241-10251, 2023 | 11 | 2023 |