Einzelansicht Kirchmair

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Assoz. Prof. Mag. Dr. Johannes Kirchmair

T: +43-1-4277-55104

johannes.kirchmair@univie.ac.at

https://comp3d.univie.ac.at

Summer term 2024

301817 UE MPM 6 - Practical Course: Pharmacoinformatics and structure-based drug design

321029 VO Pharmazeutische Chemie 2 - B15

322022 VU Ausgewählte Kapitel aus der pharmazeutisch-chemischen Forschung - M13

323007 UE Experimental Methods in Drug Discovery und Preclinical Drug Development - MPS6 - (2 Courses)

323101 VU Pharmacoinformatics - MPS5

323102 VU Pharmacoinformatics Practical Course - MPS5

580006 SE SE Pharma Lectures

580009 SE SE Journal Club : Molecular Informatics

Winter term 2023

262005 VO Introduction to Computational Biology and Drug Discovery

301817 VO MPM 7 - Lecture course: Model systems in precision medicine - in the context of signature diseases

321028 VO Pharmazeutische Chemie 1 - B15

322001 VO (Bio)pharma. mit Wirkung auf metabol. Störungen & eingeschr. Organ- und Systemfunktionen - M1

322002 VO Antiinfektiva, Antineoplastika und (Bio)pharmazeutika mit Wirkung auf das Immunsystem - M2

322022 VU Ausgewählte Kapitel aus der pharmazeutisch-chemischen Forschung - M13

323009 PR Lab Rotation I - MPS8

323010 PR Lab Rotation II - MPS8

323011 SE Proposal Writing - MPS9 - (2 Courses)

580008 SE SE Journal Club : Molecular Informatics

580009 SE SE Lecture Series Pharma and Food

Summer term 2023

301817 UE MPM 6 - Practical Course: Pharmacoinformatics and structure-based drug design

321029 VO Pharmazeutische Chemie 2 - B15

322022 VU Ausgewählte Kapitel aus der pharmazeutisch-chemischen Forschung - M13

323101 VU Pharmacoinformatics - MPS5

323102 VU Pharmacoinformatics Practical Course - MPS5

580006 SE SE Lecture Series Pharma and Food

580009 SE SE Journal Club : Molecular Informatics

Chen Y, Stork C, Hirte S, Kirchmair J. NP-Scout: Machine Learning Approach for the Quantification and Visualization of the Natural Product-Likeness of Small Molecules. Biomolecules. 2019 Jan 24;9(2):43. doi: 10.3390/biom9020043

Kirchmair J. Editorial for the Special Section "Artificial Intelligence in Drug Discovery". Drug Discovery Today: Technologies. 2019;32-33:1-2. doi: 10.1016/j.ddtec.2020.12.001

de Bruyn Kops C, Stork C, Šícho M, Kochev N, Svozil D, Jeliazkova N et al. GLORY: Generator of the structures of likely cytochrome P450 metabolites based on predicted sites of metabolism. Frontiers in Chemistry. 2019;7:402. doi: 10.3389/fchem.2019.00402

Chen Y, de Bruyn Kops C, Kirchmair J. Resources for Chemical, Biological, and Structural Data on Natural Products. In Progress in the chemistry of organic natural products. Vol. 110. 2019. p. 37-71. (Progress in the Chemistry of Organic Natural Products). doi: 10.1007/978-3-030-14632-0_2

Wilm A, Kühnl J, Kirchmair J. Computational approaches for skin sensitization prediction. Critical Reviews in Toxicology. 2018 Nov 29;48(9):738-760. doi: https://doi.org/10.1080/10408444.2018.1528207

Chen Y, Lomana MGD, Friedrich N-O, Kirchmair J. Characterization of the Chemical Space of Known and Readily Obtainable Natural Products. Journal of Chemical Information and Modeling. 2018 Aug;58(8):1518-1532. doi: 10.1021/acs.jcim.8b00302

Stork C, Kirchmair J. PAIN(S) relievers for medicinal chemists: how computational methods can assist in hit evaluation. Future Medicinal Chemistry. 2018 Jul 29;10(13):1533-1535. doi: 10.4155/fmc-2018-0116

Friedrich N-O, Simsir M, Kirchmair J. How Diverse Are the Protein-Bound Conformations of Small-Molecule Drugs and Cofactors? Frontiers in Chemistry. 2018 Mar 27;6:68. doi: 10.3389/fchem.2018.00068

Stork C, Wagner J, Friedrich N-O, de Bruyn Kops C, Sicho M, Kirchmair J. Hit Dexter: A Machine-Learning Model for the Prediction of Frequent Hitters. ChemMedChem. 2018 Mar 20;13(6):564-571. doi: 10.1002/cmdc.201700673

Friedrich N-O, Kops CDB, Flachsenberg F, Sommer K, Rarey M, Kirchmair J. Benchmarking Commercial Conformer Ensemble Generators. Journal of Chemical Information and Modeling. 2017 Nov;57(11):2719–2728. doi: 10.1021/acs.jcim.7b00505

Chen Y, Kops CDB, Kirchmair J. Data Resources for the Computer-Guided Discovery of Bioactive Natural Products. Journal of Chemical Information and Modeling. 2017 Sep;57(9):2099–2111. doi: 10.1021/acs.jcim.7b00341

Sicho M, Kops CDB, Stork C, Svozil D, Kirchmair J. FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity. Journal of Chemical Information and Modeling. 2017 Aug;57(8):1832–1846. doi: 10.1021/acs.jcim.7b00250

Kops CDB, Friedrich N-O, Kirchmair J. Alignment-Based Prediction of Sites of Metabolism. Journal of Chemical Information and Modeling. 2017 Jun;57(6):1258-1264. doi: 10.1021/acs.jcim.7b0015

Friedrich N-O, Meyder A, Kops CDB, Sommer K, Flachsenberg F, Rarey M et al. High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators. Journal of Chemical Information and Modeling. 2017 Mar;57(3):529–539. doi: 10.1021/acs.jcim.6b00613

Hoffmann A, Schade D, Kirchmair J, Clement B, Sauerbrei A, Schmidtke M. Platform for determining the inhibition profile of neuraminidase inhibitors in an influenza virus N1 background. Journal of Virological Methods. 2016 Nov;237:192-199. doi: 10.1016/j.jviromet.2016.09.014

Grienke U, Richter M, Walther E, Hoffmann A, Kirchmair J, Makarov V et al. Killing two birds with one stone - Prenylated flavonoids disrupt the lethal synergism of influenza A viruses and pneumococci. Planta Medica. 2016;81(S01):S1-S381. doi: 10.1055/s-0036-1596116

Makarov VA, Braun H, Richter M, Riabova OB, Kirchmair J, Kazakova ES et al. Pyrazolopyrimidines: Potent Inhibitors Targeting the Capsid of Rhino- and Enteroviruses. ChemMedChem. 2015 Oct;10(10):1629-1634. doi: 10.1002/cmdc.201500304

Kirchmair J, Goeller AH, Lang D, Kunze J, Testa B, Wilson ID et al. Predicting drug metabolism: experiment and/or computation? Nature Reviews. Drug Discovery. 2015 Jun;14(6):387–404. doi: 10.1038/nrd4581

Thelemann J, Illarionov B, Barylyuk K, Geist J, Kirchmair J, Schneider P et al. Aryl Bis-Sulfonamide Inhibitors of IspF from Arabidopsis thaliana and Plasmodium falciparum. ChemMedChem. 2015;10(12):2090-2098. doi: 10.1002/cmdc.201500382

Braun H, Kirchmair J, Williamson MJ, Makarov VA, Riabova OB, Glen RC et al. Molecular mechanism of a specific capsid binder resistance caused by mutations outside the binding pocket. Antiviral Research. 2015;123:138-145. doi: 10.1016/j.antiviral.2015.09.009