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Assoz. Prof. Mag. Dr. Johannes Kirchmair
Johannes Kirchmair
T: +43-1-4277-55104
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
1 - 20 out of 127
Tan L, Hirte S, Palmacci V, Stork C, Kirchmair J. Tackling assay interference associated with small molecules. Nature Reviews. Chemistry. 2024 Apr 15. Epub 2024 Apr 15. doi: 10.1038/s41570-024-00593-3
Chen Y, Seidel T, Jacob RA, Hirte S, Mazzolari A, Pedretti A et al. Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. Journal of Chemical Information and Modeling. 2024 Jan 22;64(2):348-358. Epub 2024 Jan 3. doi: 10.1021/acs.jcim.3c01588
Giehler F, Ostertag MS, Sommermann T, Weidl D, Sterz KR, Kutz H et al. Epstein-Barr virus-driven B cell lymphoma mediated by a direct LMP1-TRAF6 complex. Nature Communications. 2024 Jan 10;15(1):414. doi: 10.1038/s41467-023-44455-w
Le N-T-H, Janssen K, Kirchmair J, Pieters L, Tuenter E. A mini-review of the anti-SARS-CoV-2 potency of Amaryllidaceae alkaloids. Phytomedicine. 2024 Jul;129:155576. 155576. Epub 2024. doi: 10.1016/j.phymed.2024.155576
Iobbi V, Donadio G, Lanteri AP, Maggi N, Kirchmair J, Parisi V et al. Targeted metabolite profiling of Salvia rosmarinus Italian local ecotypes and cultivars and inhibitory activity against Pectobacterium carotovorum subsp. carotovorum. Frontiers in Plant Science. 2024;15:1164859. doi: 10.3389/fpls.2024.1164859
Bajorath J, Gardner S, Grisoni F, Andrade CH, Kirchmair J, Landon M et al. First-generation themed article collections. Artificial Intelligence in the Life Sciences. 2023 Dec 15;4:100088. doi: 10.1016/j.ailsci.2023.100088
Mqawass G, Hirte S, Kirchmair J, Kriege NM. Activity Cliffs Go Smooth: Graph Siamese Neural Networks for Molecular Activity Prediction. 2023. Paper presented at Advancing Molecular Machine Learning - Overcoming Limitations.
Scholz V-A, Stork C, Frericks M, Kirchmair J. Computational prediction of the metabolites of agrochemicals formed in rats. Science of the Total Environment. 2023 Oct 15;895:165039. Epub 2023 Jun 22. doi: 10.1016/j.scitotenv.2023.165039
Gonzalez-Ponce K, Horta Andrade C, Hunter F, Kirchmair J, Martinez-Mayorga K, Medina-Franco JL et al. School of cheminformatics in Latin America. Journal of Cheminformatics. 2023 Sep 19;15(1):82. doi: 10.1186/s13321-023-00758-0
Resetar M, Tietcheu Galani BR, Tsamo AT, Chen Y, Schachner D, Stolzlechner S et al. Flindissone, a Limonoid Isolated from Trichilia prieuriana, Is an LXR Agonist. Journal of Natural Products. 2023 Aug 25;86(8):1901-1909. doi: 10.1021/acs.jnatprod.3c00059
Füzi B, Mathai N, Kirchmair J, Ecker GF. Toxicity prediction using target, interactome, and pathway profiles as descriptors. Toxicology Letters. 2023 May 15;381:20-26. doi: 10.1016/j.toxlet.2023.04.005
Listro R, Milli G, Pellegrini A, Motta C, Cavalloro V, Martino E et al. Structural Insights into the Ligand–LsrK Kinase Binding Mode: A Step Forward in the Discovery of Novel Antimicrobial Agents. Molecules. 2023 Mar 10;28(6):2542. doi: 10.3390/molecules28062542
Wiercioch M, Kirchmair J. DNN-PP: A novel Deep Neural Network approach and its applicability in drug-related property prediction. Expert systems with applications. 2023 Mar 1;213(B):119055. doi: 10.1016/j.eswa.2022.119055
Wasilewicz A, Kirchweger B, Bojkova D, Saad MJA, Langeder J, Butikofer M et al. Identification of Natural Products Inhibiting SARS-CoV-2 by Targeting Viral Proteases: A Combined in Silico and in Vitro Approach. Journal of Natural Products. 2023 Feb 24;86(2):264-275. Epub 2023 Jan 18. doi: 10.1021/acs.jnatprod.2c00843
Ehm P, Nelson N, Giehler S, Schaks M, Bettin B, Kirchmair J et al. Reduced expression and activity of patient-derived SHIP1 phosphatase domain mutants. Cellular signalling. 2023 Jan 1;101:110485. Epub 2022. doi: 10.1016/j.cellsig.2022.110485
Xue W, Wang Y, Lian X, Li X, Pang J, Kirchmair J et al. Discovery of N-quinazolinone-4-hydroxy-2-quinolone-3-carboxamides as DNA gyrase B-targeted antibacterial agents. Journal of Enzyme Inhibition and Medicinal Chemistry. 2022 Dec 31;37(1):1620-1631. doi: 10.1080/14756366.2022.2084088
Schwarz P, Perhal A, Schöberl LN, Kraus MM, Kirchmair J, Dirsch V. Identification of the Natural Steroid Sapogenin Diosgenin as a Direct Dual-Specific RORα/γ Inverse Agonist. Biomedicines. 2022 Aug;10(9). doi: 10.3390/biomedicines10092076
Kirchweger B, Wasilewicz A, Fischhuber K, Tahir A, Chen Y, Heiss EH et al. In Silico and In Vitro Approach to Assess Direct Allosteric AMPK Activators from Nature. Planta Medica. 2022 Aug;88(9-10):794-804. doi: 10.1055/a-1797-3030
Fan N, Hirte S, Kirchmair J. Maximizing the Performance of Similarity-Based Virtual Screening Methods by Generating Synergy from the Integration of 2D and 3D Approaches. International Journal of Molecular Sciences. 2022 Jul 13;23(14):7747. doi: 10.3390/ijms23147747
Chen Y, Rosenkranz C, Hirte S, Kirchmair J. Ring systems in natural products: structural diversity, physicochemical properties, and coverage by synthetic compounds. Natural Product Reports - NPR. 2022 Jun 16;39(8):1544-1556. Epub 2022 Jun 16. doi: 10.1039/d2np00001f
1 - 20 out of 127

Maximizing the performance of similarity-based virtual screening methods

Johannes Kirchmair (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

Johannes Kirchmair (Invited speaker)

16 Dec 2022

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

Cheminformatics in natural product-based drug discovery

Johannes Kirchmair (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

Benjamin Kirchweger (Speaker), Luiz C Klein-Junior (Contributor), Dagmar Pretsch (Contributor), Ya Chen (Contributor), Sylvian Cretton (Contributor), Andre Luis de Gasper (Contributor), Yvan Vander Heyden (Contributor), Philippe Christen (Contributor), Johannes Kirchmair (Contributor), Amélia T Henriques (Contributor) & Judith Maria Rollinger (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?

Andreas Wasilewicz (Speaker), Benjamin Kirchweger (Contributor), Denisa Bojkova (Contributor), Marie Jose Abi Saad (Contributor), Julia Langeder (Contributor), Ulrike Grienke (Contributor), Jindrich Cinatl (Contributor), Julien Orts (Contributor), Johannes Kirchmair (Contributor), Holger F. Rabenau (Contributor) & Judith Maria Rollinger (Contributor)

31 Aug 2022

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

Cheminformatics in Natural Product-Based Drug Discovery

Johannes Kirchmair (Keynote speaker)

30 Aug 2022

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

Computerbasierte Vorhersage des Metabolismus von Wirkstoffen

Johannes Kirchmair (Invited speaker)

12 Jul 2022

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

Cheminformatics in natural product-based drug discovery

Johannes Kirchmair (Invited speaker)

30 Jun 2022

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

Introduction to machine learning in early drug discovery

Johannes Kirchmair (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

Benjamin Kirchweger (Speaker), Andreas Wasilewicz (Contributor), Katrin Fischhuber (Contributor), Ammar Tahir (Contributor), Ya Chen (Contributor), Elke Heiß (Contributor), Thierry Langer (Contributor), Johannes Kirchmair (Contributor) & Judith Maria Rollinger (Contributor)

20 May 2022

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

In silico prediction of xenobiotic metabolism

Johannes Kirchmair (Invited speaker)

19 May 2022

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

In silico prediction of drug metabolism

Johannes Kirchmair (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

Johannes Kirchmair (Speaker)

28 Sep 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

Johannes Kirchmair (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

Johannes Kirchmair (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)

Johannes Kirchmair (Speaker)

27 Jan 2021

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

Department of Pharmaceutical Sciences

Josef-Holaubek-Platz 2 (UZA II)
1090 Wien

T: +43-1-4277-55104

johannes.kirchmair@univie.ac.at