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Univ.-Prof. Mag. Dr. Johannes Kirchmair
Johannes Kirchmair
T: +43-1-4277-55104
https://comp3d.univie.ac.at
Winter term 2025
262005 VO Introduction to Computational Biology and Drug Discovery
262006 UE Introduction to Computational Biology and Drug Discovery - Exercises
301817 VO MPM 7 - Lecture course: Model systems in precision medicine - in the context of signature diseases
321004 VO Physik und Informatik für PharmazeutInnen - B3
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
322026 VU Ausgewählte Kapitel aus der pharmazeutisch-chemischen Forschung - M13
323005 VO Preclinical Drug Development - MPS4
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 2025
301817 UE MPM 6 - Practical Course: Pharmacoinformatics and structure-based drug design
321029 VO Pharmazeutische Chemie 2 - B15
322026 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 Pharma Lectures
580009 SE Journal Club : Molecular Informatics
Winter term 2024
262005 VO Introduction to Computational Biology and Drug Discovery
262006 UE Introduction to Computational Biology and Drug Discovery - Exercises
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
322026 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
81 - 100 out of 142
Chen Y, Lomana MGD, Friedrich NO, 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 NO, 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 NO, 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 NO, 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 Sept;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 NO, 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 NO, 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
Tyzack JD, Mussa HY, Williamson MJ, Kirchmair J, Glen RC. Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers. Journal of Cheminformatics. 2014 May 27;6(1):29. doi: 10.1186/1758-2946-6-29
Rechfeld F, Gruber P, Kirchmair J, Boehler M, Hauser N, Hechenberger G et al. Thienoquinolines as novel disruptors of the PKCε/RACK2 protein-protein interaction. Journal of Medicinal Chemistry. 2014 Apr 24;57(8):3235-3246. doi: 10.1021/jm401605c
Mak L, Liggi S, Tan L, Kusonmano K, Rollinger JM, Koutsoukas A et al. Anti-cancer drug development: Computational strategies to identify and target proteins involved in cancer metabolism. Current Pharmaceutical Design. 2013;19(4):532-577. doi: 10.2174/138161213804581855
Kirchmair J, Williamson MJ, Afzal AM, Tyzack JD, Choy APK, Howlett A et al. FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous Enzymes. Journal of Chemical Information and Modeling. 2013;53(11):2896–2907. doi: 10.1021/ci400503s
Kirchmair J, Howlett A, Peironcely JE, Murrell DS, Williamson MJ, Adams SE et al. How Do Metabolites Differ from Their Parent Molecules and How Are They Excreted? Journal of Chemical Information and Modeling. 2013;53(2):354–367. doi: 10.1021/ci300487z
81 - 100 out of 142

Computational approaches for predicting assay interference

Kirchmair, J. (Speaker)

23 May 2024

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Computational methods for early drug discovery

Kirchmair, J. (Speaker)

5 Apr 2024

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Activity Cliffs Go Smooth: Graph Siamese Neural Networks for Molecular Activity Prediction

Mqawass, G. (Speaker), Hirte, S. (Speaker), Kirchmair, J. (Speaker) & Kriege, N. M. (Speaker)

8 Dec 2023

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Maximizing the performance of similarity-based virtual screening methods

Kirchmair, J. (Speaker)

19 Apr 2023

Activity: Talks and presentations › Talk or oral contribution › Science to Science

In silico methods for flagging compounds that are likely to interfere with biological assays

Kirchmair, J. (Invited speaker)

16 Dec 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Cheminformatics in natural product-based drug discovery

Kirchmair, J. (Invited speaker)

24 Nov 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

From in silico to in vivo - Psychotria nemorosa alkaloids counter protein toxicity in Caenorhabditis elegans

Kirchweger, B. (Speaker), Klein-Junior, L. C. (Contributor), Pretsch, D. (Contributor), Chen, Y. (Contributor), Cretton, S. (Contributor), de Gasper, A. L. (Contributor), Heyden, Y. V. (Contributor), Christen, P. (Contributor), Kirchmair, J. (Contributor), Henriques, A. T. (Contributor) & Rollinger, J. M. (Contributor)

31 Aug 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Natural products against SARS-CoV-2 or how to catch a butterfly?

Wasilewicz, A. (Speaker), Kirchweger, B. (Contributor), Bojkova, D. (Contributor), Abi Saad, M. J. (Contributor), Langeder, J. (Contributor), Grienke, U. (Contributor), Cinatl, J. (Contributor), Orts, J. (Contributor), Kirchmair, J. (Contributor), Rabenau, H. F. (Contributor) & Rollinger, J. M. (Contributor)

31 Aug 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Cheminformatics in Natural Product-Based Drug Discovery

Kirchmair, J. (Keynote speaker)

30 Aug 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Computerbasierte Vorhersage des Metabolismus von Wirkstoffen

Kirchmair, J. (Invited speaker)

12 Jul 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Cheminformatics in natural product-based drug discovery

Kirchmair, J. (Invited speaker)

30 Jun 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Introduction to machine learning in early drug discovery

Kirchmair, J. (Invited speaker)

21 Jun 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

In silico and in vitro Approach to Assess Direct Allosteric AMPK Activators from Nature

Kirchweger, B. (Speaker), Wasilewicz, A. (Contributor), Fischhuber, K. (Contributor), Tahir, A. (Contributor), Chen, Y. (Contributor), Heiß, E. (Contributor), Langer, T. (Contributor), Kirchmair, J. (Contributor) & Rollinger, J. M. (Contributor)

20 May 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

In silico prediction of xenobiotic metabolism

Kirchmair, J. (Invited speaker)

19 May 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

In silico prediction of drug metabolism

Kirchmair, J. (Invited speaker)

4 May 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Computational prediction of the metabolic fate of small molecules

Kirchmair, J. (Speaker)

28 Sept 2021

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Computational methods for flagging compounds likely to cause false outcomes in biological assays

Kirchmair, J. (Speaker)

7 Jun 2021

Activity: Talks and presentations › Talk or oral contribution › Science to Science

In silico prediction of the macromolecular targets of natural products

Kirchmair, J. (Speaker)

9 Mar 2021

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Computational prediction of xenobiotic metabolism (focus on AI/machine learning methods)

Kirchmair, J. (Speaker)

27 Jan 2021

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Anti-Infectives Drug Discovery

Rollinger, J. M. (Project Lead), Dailey, L. A. (Co-Lead), Orts, J. (Co-Lead), Böttcher, T. (Co-Lead), Schmidt, M. (Co-Lead), Rademacher, C. J. H. (Co-Lead), Schützenmeister, N. (Co-Lead), Zotchev, S. (Co-Lead), Kirchmair, J. (Co-Lead) & Ortmayr, K. (Co-Lead)

1/07/25 → 30/06/29

Project: Research funding

AIDD: Advanced Machine Learning for Innovative Drug Discovery

Kirchmair, J. (Project Lead)

1/01/21 → 31/12/24

Project: Research funding

Department of Pharmaceutical Sciences

Josef-Holaubek-Platz 2 (UZA II)
1090 Wien
Room: 2G353

T: +43-1-4277-55104

johannes.kirchmair@univie.ac.at