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

Chimenti F, Secci D, Bolasco A, Chimenti P, Granese A, Carradori S et al. Synthesis, semipreparative HPLC separation, biological evaluation, and 3D-QSAR of hydrazothiazole derivatives as human monoamine oxidase B inhibitors. Bioorganic & Medicinal Chemistry. 2010 Jul 15;18(14):5063-5070. doi: 10.1016/j.bmc.2010.05.070

Schuster D, Kern L, Hristozov DP, Terfloth L, Bienfait B, Laggner C et al. Applications of Integrated Data Mining Methods to Exploring Natural Product Space for Acetylcholinesterase Inhibitors. Combinatorial Chemistry & High Throughput Screening. 2010 Jan;13(1):54-66. doi: http://dx.doi.org/10.2174/138620710790218212

Spitzer GM, Heiss M, Mangold M, Mark P, Kirchmair J, Wolber G et al. One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space. Journal of Chemical Information and Modeling. 2010;50(7):1241–1247. doi: 10.1021/ci100136b

Schuster D, Waltenberger B, Kirchmair J, Distinto S, Markt P, Stuppner H et al. Predicting cyclooxygenase inhibition by three-dimensional pharmacophoric profiling. Part I: Model generation, validation and applicability in ethnopharmacology. Molecular Informatics. 2010;29(1-2):75-86. doi: 10.1002/minf.200900071

Spitzer GM, Wellenzohn B, Markt P, Kirchmair J , Langer T, Liedl KR. Hydrogen-Bonding Patterns of Minor Groove-Binder-DNA Complexes Reveal Criteria for Discovery of New Scaffolds. Journal of Chemical Information and Modeling. 2009 Apr;49(4):1063-1069. doi: 10.1021/ci800455f

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.