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Polypharmacology rescored: protein-ligand interaction profiles for remote binding site similarity assessment.
Salentin S, Haupt VJ, Daminelli S, Schroeder M. Salentin S, et al. Prog Biophys Mol Biol. 2014 Nov-Dec;116(2-3):174-86. doi: 10.1016/j.pbiomolbio.2014.05.006. Epub 2014 Jun 9. Prog Biophys Mol Biol. 2014. PMID: 24923864 Review.
PLIP: fully automated protein-ligand interaction profiler.
Salentin S, Schreiber S, Haupt VJ, Adasme MF, Schroeder M. Salentin S, et al. Nucleic Acids Res. 2015 Jul 1;43(W1):W443-7. doi: 10.1093/nar/gkv315. Epub 2015 Apr 14. Nucleic Acids Res. 2015. PMID: 25873628 Free PMC article.
PLIP's command-line mode allows for high-throughput interaction profiling....
PLIP's command-line mode allows for high-throughput interaction profiling....
Computational Drug Repositioning by Target Hopping: A Use Case in Chagas Disease.
Haupt VJ, Aguilar Uvalle JE, Salentin S, Daminelli S, Leonhardt F, Konc J, Schroeder M. Haupt VJ, et al. Among authors: salentin s. Curr Pharm Des. 2016;22(21):3124-34. doi: 10.2174/1381612822666160224143008. Curr Pharm Des. 2016. PMID: 26873186 Review.
Discovery of Mycobacterium tuberculosis InhA Inhibitors by Binding Sites Comparison and Ligands Prediction.
Štular T, Lešnik S, Rožman K, Schink J, Zdouc M, Ghysels A, Liu F, Aldrich CC, Haupt VJ, Salentin S, Daminelli S, Schroeder M, Langer T, Gobec S, Janežič D, Konc J. Štular T, et al. Among authors: salentin s. J Med Chem. 2016 Dec 22;59(24):11069-11078. doi: 10.1021/acs.jmedchem.6b01277. Epub 2016 Dec 12. J Med Chem. 2016. PMID: 27936766 Free PMC article.
Backbone Brackets and Arginine Tweezers delineate Class I and Class II aminoacyl tRNA synthetases.
Kaiser F, Bittrich S, Salentin S, Leberecht C, Haupt VJ, Krautwurst S, Schroeder M, Labudde D. Kaiser F, et al. Among authors: salentin s. PLoS Comput Biol. 2018 Apr 16;14(4):e1006101. doi: 10.1371/journal.pcbi.1006101. eCollection 2018 Apr. PLoS Comput Biol. 2018. PMID: 29659563 Free PMC article.
UniLectin3D, a database of carbohydrate binding proteins with curated information on 3D structures and interacting ligands.
Bonnardel F, Mariethoz J, Salentin S, Robin X, Schroeder M, Perez S, Lisacek F, Imberty A. Bonnardel F, et al. Among authors: salentin s. Nucleic Acids Res. 2019 Jan 8;47(D1):D1236-D1244. doi: 10.1093/nar/gky832. Nucleic Acids Res. 2019. PMID: 30239928 Free PMC article.
Structure-based drug repositioning explains ibrutinib as VEGFR2 inhibitor.
Adasme MF, Parisi D, Van Belle K, Salentin S, Haupt VJ, Jennings GS, Heinrich JC, Herman J, Sprangers B, Louat T, Moreau Y, Schroeder M. Adasme MF, et al. Among authors: salentin s. PLoS One. 2020 May 27;15(5):e0233089. doi: 10.1371/journal.pone.0233089. eCollection 2020. PLoS One. 2020. PMID: 32459810 Free PMC article.
Computational Drug Repositioning for Chagas Disease Using Protein-Ligand Interaction Profiling.
Juárez-Saldivar A, Schroeder M, Salentin S, Haupt VJ, Saavedra E, Vázquez C, Reyes-Espinosa F, Herrera-Mayorga V, Villalobos-Rocha JC, García-Pérez CA, Campillo NE, Rivera G. Juárez-Saldivar A, et al. Among authors: salentin s. Int J Mol Sci. 2020 Jun 16;21(12):4270. doi: 10.3390/ijms21124270. Int J Mol Sci. 2020. PMID: 32560043 Free PMC article.
MAGPIE: Simplifying access and execution of computational models in the life sciences.
Baldow C, Salentin S, Schroeder M, Roeder I, Glauche I. Baldow C, et al. Among authors: salentin s. PLoS Comput Biol. 2017 Dec 15;13(12):e1005898. doi: 10.1371/journal.pcbi.1005898. eCollection 2017 Dec. PLoS Comput Biol. 2017. PMID: 29244826 Free PMC article.
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