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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
121 - 140 out of 142
Markt P, Feldmann C, Rollinger JM, Raduner S, Schuster D, Kirchmair J et al. Discovery of Novel CB2 Receptor Ligands by a Pharmacophore-Based Virtual Screening Workflow. Journal of Medicinal Chemistry. 2009 Jan 22;52(2):369-378. doi: 10.1021/jm801044g
Tiikkainen P, Markt P, Wolber G, Kirchmair J, Distinto S, Poso A et al. Critical Comparison of Virtual Screening Methods against the MUV Data Set. Journal of Chemical Information and Modeling. 2009;49(10):2168–2178. doi: 10.1021/ci900249b
Kirchmair J, Distinto S, Markt P, Schuster D, Spitzer GM, Liedl KR et al. How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information. Journal of Chemical Information and Modeling. 2009;49(3):678–692. doi: 10.1021/ci8004226
Spitzer GM, Fuchs JE, Markt P, Kirchmair J, Wellenzohn B, Langer T et al. Sequence-Specific Positions of Water Molecules at the Interface between DNA and Minor Groove Binders. ChemPhysChem: a European journal of chemical physics and physical chemistry. 2008 Dec 22;9(18):2766-2771. doi: 10.1002/cphc.200800647
Kirchmair J, Markt P, Distinto S, Schuster D, Spitzer GM, Liedl KR et al. The Protein Data Bank (PDB), Its Related Services and Software Tools as Key Components for In Silico Guided Drug Discovery. Journal of Medicinal Chemistry. 2008 Nov 27;51(22):7021-7040. doi: 10.1021/jm8005977
Markt P, Petersen RK, Flindt EN, Krjstiansen K, Kirchmair J, Spitzer G et al. Discovery of Novel PPAR Ligands by a Virtual Screening Approach Based on Pharmacophore Modeling, 3D Shape, and Electrostatic Similarity Screening. Journal of Medicinal Chemistry. 2008 Oct 23;51(20):6303-6317. doi: 10.1021/jm800128k
Wolber G, Kirchmair J, Bendix F, Langer T. CINF 37-Accurate and fast virtual screening using 3-D pharmacophore queries. American Chemical Society. Abstracts of Papers (at the National Meeting). 2008 Aug 17;236.
Wolber G, Kirchmair J, Bendix F, Langer T. COMP 101-Multitarget screening: Is cherry-picking scalable? American Chemical Society. Abstracts of Papers (at the National Meeting). 2008 Aug 17;236.
Markt P, McGoohan C, Walker B, Kirchmair J, Feldmann CL, De Martino G et al. Discovery of novel cathepsin S inhibitors by pharmacophore-based virtual high-throughput screening. Journal of Chemical Information and Modeling. 2008 Aug;48(8):1693-1705. doi: 10.1021/ci800101j
Schuster D, Nashev LG, Kirchmair J, Laggner C, Wolber G, Langer T et al. Discovery of nonsteroidal 17 beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries. Journal of Medicinal Chemistry. 2008 Jul 24;51(14):4188-4199. doi: 10.1021/jm800054h
Kirchmair J, Markt P, Distinto S, Wolber G, Langer T. Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection - What can we learn from earlier mistakes? Journal of Computer-Aided Molecular Design. 2008 Mar;22(3-4):213-228. doi: 10.1007/s10822-007-9163-6
Kirchmair J, Distinto S, Schuster D, Spitzer G, Langer T, Wolber G. Enhancing drug discovery through in silico screening: Strategies to increase true positives retrieval rates. Current Medicinal Chemistry. 2008;15(20):2040-2053. doi: 10.2174/092986708785132843
Laggner C, Wolber G, Kirchmair J, Schuster D, Langer T. Pharmacophore-based Virtual Screening in Drug Discovery. In Varnek A, Tropsha A, editors, Chemoinformatics Approaches to Virtual Screening. Cambridge: RSC Publishing. 2008. p. 76-119 doi: 10.1039/9781847558879-00076
Markt P, Schuster D, Kirchmair J, Laggner C, Langer T. Pharmacophore modeling and parallel screening for PPAR ligands. Journal of Computer-Aided Molecular Design. 2007 Oct;21(10-11):575-590. doi: 10.1007/s10822-007-9140-0
Wolber G, Bendix F, Kirchmair J, Langer T. COMP 157-A novel, efficient virtual screening algorithm using 3-D chemical feature pattern recognition. American Chemical Society. Abstracts of Papers (at the National Meeting). 2007 Aug 19;234.
Kirchmair J, Wolber G, Ristic S, Eder K, Markt P, Laggner C et al. COMP 186-RMSD comparisons, enrichment and decoy selection for virtual screening: What can we learn from earlier mistakes? American Chemical Society. Abstracts of Papers (at the National Meeting). 2007 Aug 19;234.
Grona S, Markt P, Kirchmair J, Schuster D, Langer T, Laggner C. COMP 299-How to improve structure-based pharmacophores by modeling the binding site shape. American Chemical Society. Abstracts of Papers (at the National Meeting). 2007 Aug 19;234.
Kirchmair J, Ristic S, Eder K, Markt P, Wolber G, Steindl TM et al. COMP 313-Pharmacophore-based virtual screening: How to obtain the best enrichment rates. American Chemical Society. Abstracts of Papers (at the National Meeting). 2007 Aug 19;234.
Li J, Ehlers T, Sutter J, Varma-O'Brien S, Kirchmair J. CAESAR: A new conformer generation algorithm based on recursive buildup and local rotational symmetry consideration. Journal of Chemical Information and Modeling. 2007;47(5):1923–1932. doi: 10.1021/ci700136x
Kirchmair J, Ristic S, Eder K, Markt P, Wolber G, Laggner C et al. Fast and efficient in silico 3D screening: Toward maximum computational efficiency of pharmacophore-based and shape-based approaches. Journal of Chemical Information and Modeling. 2007;47(6):2182-2196. doi: 10.1021/ci700024q
121 - 140 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