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Assoz. Prof. Mag. Dr. Johannes Kirchmair
Johannes Kirchmair
T: +43-1-4277-55104
https://comp3d.univie.ac.at
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
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
1 - 20 out of 134
Janssen K, Kirchmair J, Proppe J. Relevance and Potential Applications of C2-Carboxylated 1,3-Azoles. ChemMedChem. 2024 Nov 4;19(21):e202400307. e202400307. Epub 2024 Jul 18. doi: 10.1002/cmdc.202400307
Welsch M, Hirte S, Kirchmair J. Deciphering Molecular Embeddings with Centered Kernel Alignment. Journal of Chemical Information and Modeling. 2024 Oct 14;64(19):7303-7312. doi: 10.1021/acs.jcim.4c00837
Mohoric T, Wilm A, Onken S, Milovich A, Logavoch A, Ankli P et al. Increasing Accessibility of Bayesian Network-Based Defined Approaches for Skin Sensitisation Potency Assessment. Toxics. 2024 Sep 12;12(9):666. doi: 10.3390/toxics12090666
Agea MI, Čmelo I, Dehaen W, Chen Y, Kirchmair J, Sedlák D et al. Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library. Molecular Informatics. 2024 Aug 12;43(8):e202300316. Epub 2024 Aug 12. doi: 10.1002/minf.202300316
Phan-Xuan T, Schweidler S, Hirte S, Schüller M, Lin L, Khandelwal A et al. Using the High-Entropy Approach to Obtain Multimetal Oxide Nanozymes: Library Synthesis, In Silico Structure-Activity, and Immunoassay Performance. ACS Nano. 2024 Jul 23;18(29):19024-19037. Epub 2024 Jul 10. doi: 10.1021/acsnano.4c03053
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. Epub 2024. doi: 10.1016/j.phymed.2024.155576
Palmacci V, Hirte S, Hernández González JE, Montanari F, Kirchmair J. Statistical approaches enabling technology-specific assay interference prediction from large screening data sets. Artificial Intelligence in the Life Sciences. 2024 Jun;5:100099. doi: 10.1016/j.ailsci.2024.100099
Fooladi H, Hirte S, Kirchmair J. Quantifying the Hardness of Bioactivity Prediction Tasks for Transfer Learning. Journal of Chemical Information and Modeling. 2024 May 27;64(10):4031-4046. doi: 10.1021/acs.jcim.4c00160
Tan L, Hirte S, Palmacci V, Stork C, Kirchmair J. Tackling assay interference associated with small molecules. Nature Reviews. Chemistry. 2024 May;8:319-339. 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
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
1 - 20 out of 134

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
Room: 2G353

T: +43-1-4277-55104

johannes.kirchmair@univie.ac.at