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

Wilm A, Norinder U, Agea MI, de Bruyn Kops C, Stork C, Kühnl J et al. Skin Doctor CP: Conformal Prediction of the Skin Sensitization Potential of Small Organic Molecules. Chemical Research in Toxicology. 2021 Feb 15;34(2):330-344. Epub 2020 Dec 9. doi: 10.1021/acs.chemrestox.0c00253

Dreger A, Hoff K, Agoglitta O, Hotop S-K, Brönstrup M, Heisig P et al. Antibacterial activity of xylose-derived LpxC inhibitors - Synthesis, biological evaluation and molecular docking studies. Bioorganic Chemistry. 2021 Feb;107:104603. doi: 10.1016/j.bioorg.2020.104603

Chen Y, Kirchmair J. Cheminformatics in Natural Product-Based Drug Discovery. Molecular Informatics. 2020 Dec;39(12):2000171. doi: 10.1002/minf.202000171

Linciano P, Cavalloro V, Martino E, Kirchmair J, Listro R, Rossi D et al. Tackling Antimicrobial Resistance with Small Molecules Targeting LsrK: Challenges and Opportunities. Journal of Medicinal Chemistry. 2020 Nov 5;63(24):15243–15257. doi: 10.1021/acs.jmedchem.0c01282

Kirchmair J. Molecular Informatics in Natural Products Research. Molecular Informatics. 2020 Nov;39(11):2000206. doi: 10.1002/minf.202000206

Chen Y, Mathai N, Kirchmair J. Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands. Journal of Chemical Information and Modeling. 2020 Jun 22;60(6):2858-2875. doi: 10.1021/acs.jcim.0c00161

Mathai N, Chen Y, Kirchmair J. Validation strategies for target prediction methods. Briefings in bioinformatics. 2020 May 21;21(3):791-802. doi: 10.1093/bib/bbz026

Mathai N, Kirchmair J. Similarity-Based Methods and Machine Learning Approaches for Target Prediction in Early Drug Discovery: Performance and Scope. International Journal of Molecular Sciences. 2020 May;21(10):3585. doi: 10.3390/ijms21103585

Fan N, Bauer CA, Stork C, de Bruyn Kops C, Kirchmair J. ALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening Performance. Molecular Informatics. 2020 Apr;39(4):1900103. doi: https://doi.org/10.1002/minf.201900103

Stork C, Embruch G, Šícho M, de Bruyn Kops C, Chen Y, Svozil D et al. NERDD: a web portal providing access to in silico tools for drug discovery. Bioinformatics. 2020 Feb 15;36(4):1291-1292. doi: 10.1093/bioinformatics/btz695

Xue W, Li X, Ma G, Zhang H, Chen Y, Kirchmair J et al. N-thiadiazole-4-hydroxy-2-quinolone-3-carboxamides bearing heteroaromatic rings as novel antibacterial agents: Design, synthesis, biological evaluation and target identification. European Journal of Medicinal Chemistry. 2020 Feb 15;188:112022. doi: 10.1016/j.ejmech.2019.112022

Langeder J, Grienke U, Chen Y, Kirchmair J, Schmidtke M, Rollinger JM. Natural products against acute respiratory infections: Strategies and lessons learned. Journal of Ethnopharmacology. 2020 Feb 10;248:112298. doi: 10.1016/j.jep.2019.112298

Ehm PAH, Lange F, Hentschel C, Jepsen A, Glück M, Nelson N et al. Analysis of the FLVR motif of SHIP1 and its importance for the protein stability of SH2 containing signaling proteins. Cellular signalling. 2019 Nov;63:109380. doi: 10.1016/j.cellsig.2019.109380

Wilm A, Stork C, Bauer C, Schepky A, Kühnl J, Kirchmair J. Skin Doctor: Machine Learning Models for Skin Sensitization Prediction that Provide Estimates and Indicators of Prediction Reliability. International Journal of Molecular Sciences. 2019 Oct;20(19):4833. doi: 10.3390/ijms20194833

Wald J, Pasin M, Richter M, Walther C, Mathai N, Kirchmair J et al. Cryo-EM structure of pleconaril-resistant rhinovirus-B5 complexed to the antiviral OBR-5-340 reveals unexpected binding site. Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2019 Sep 17;116(38):19109-19115. doi: 10.1073/pnas.1904732116

Šícho M, Stork C, Mazzolari A, de Bruyn Kops C, Pedretti A, Testa B et al. FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes. Journal of Chemical Information and Modeling. 2019 Aug 26;59(8):3400-3412. doi: 10.1021/acs.jcim.9b00376

Tyzack JD, Kirchmair J. Computational Methods and Tools to Predict Cytochrome P450 Metabolism for Drug Discovery. Chemical Biology and Drug Design. 2019 Apr;93(4):377-386. Epub 2018 Nov 24. doi: 10.1111/cbdd.13445

Drexel M, Kirchmair J, Santos-Sierra S. INH14, a small-molecule urea derivative, inhibits the IKKα/β-dependent TLR inflammatory response. ChemBioChem: a european journal of chemical biology. 2019 Mar 1;20(5):710-717. Epub 2018 Nov 17. doi: 10.1002/cbic.201800647

Friedrich N-O, Flachsenberg F, Meyder A, Sommer K, Kirchmair J, Rarey M. Conformator: A Novel Method for the Generation of Conformer Ensembles. Journal of Chemical Information and Modeling. 2019 Feb 25;59(2):731-742. doi: 10.1021/acs.jcim.8b00704

Galster M, Löppenberg M, Galla F, Börgel F, Agoglitta O, Kirchmair J et al. Phenylethylene glycol-derived LpxC inhibitors with diverse Zn2+-binding groups. Tetrahedron. 2019 Jan 25;75(4):486-509. Epub 2018 Dec 10. doi: https://doi.org/10.1016/j.tet.2018.12.011