Computer-Aided Molecular Design Group

address:

email:

phone:

fax:

Innrain 80/82,

A-6020 Innsbruck

teresa.kaserer.at.uibk.at

+43-512-582

+43-512-58299

Establishing an optimized in silico workflow for activity profiling
PhD Programme Pharmaceutical Sciences

Bioactivity profiling, Method comparison, Pharmacophore modeling, Docking, Shape-based modeling, 2D similarity-based methods, Drug discovery

AWARDS and FUNDING:

PUBLICATIONS:

Papers

5)  Synthesis of new 4-phenylpyrimidine-2(1H)-thiones and their potency to inhibit COX-1 and COX-2. Seebacher, W.; Faist, J.; Presser, A.; Weis, R.; Saf, R.; Kaserer, T.; Temml, V.; Schuster, D.; Ortmann, S.; Otto, N.; Bauer, R. European Journal of Medicinal Chemistry, 2015, 101, 552–559. doi:10.1016/j.ejmech.2015.07.003

4)   In silico predictions of drug-drug interactions caused by CYP1A2, 2C9 and 3A4 inhibition – a comparative study of virtual screening performance. Kaserer, T.; Höferl, M.; Müller, K.; Elmer, S.; Ganzera, M.; Jäger, W.; Schuster, D. Molecular Informatics, 2015, 34, 431–457. doi:10.1002/minf.201400192

3)  Prospective performance evaluation of selected common virtual screening tools. Case study: cyclooxygenase (COX) 1 and 2. Kaserer, T.; Temml, V.; Kutil, Z.;  Vanek, T.; Landa, P.; Schuster, D. European Journal of Medicinal Chemistry, 2015, 96, 445-457. doi:10.1016/j.ejmech.2015.04.017

2)  Accessing biological actions of Ganoderma secondary metabolites by in silico profiling. Grienke, U.; Kaserer, T.; Pfluger, F.; Mair, C.E.; Langer, T.; Schuster, D., Rollinger, J.M. Phytochemistry, 2014, accepted, doi: 10.1016/j.phytochem.2014.10.010

1) Pharmacophore modeling for COX-1 and -2 inhibitors with LigandScout in comparison to Discovery Studio. Temml, V.; Kaserer T.; Kutil, Z.; Landa, P.; Vanek, T.; Schuster, D. Future Medicinal Chemistry, 2014, 6(17), 1869-1881, doi: 10.4155/FMC.14.114

Book Sections

4) Pharmacophore modeling and screening. Akram, M.; Kaserer, T.; Schuster, D. in In Silico Drug Discovery and Design: Theory, Methods, Challenges and Applications (Ed. C. Cavasotto), CRC Press, in print

3) Computational bioactivity profiling. Temml, V.; Kaserer, T.; Schuster, D. in Scientific computing @ uibk (Eds. A. Ostermann, M. Barden), Innsbruck University Press, 2014

2) Pharmacophore-based methods for predicting the inhibition and induction of metabolic enzymes. Kaserer, T.; Temml, V.; Schuster, D. in Drug Metabolism Prediction (Ed. J. Kirchmair), Wiley-VCH, Weinheim, Germany, 2014, pp 351-372

1) Polypharmacology and adverse bioactivity profiles predict potential toxicity and drug-related ADRs. Kaserer, T.; Temml, V.; Schuster, D. In Predictive ADMET: Integrated approaches in drug discovery and development (Eds. J. Wang, L. Urban), John Wiley & Sons, Hoboken (NJ), USA, 2014, pp 23-45

Conference Abstracts

1) Comparative application of common virtual screening tools for the identification of novel μ opioid receptor agonists and antagonists. Kaserer, T.; Spetea, M.; Schmidhammer, H.; Schuster, D. Intrinsic Activity 2014, 2 (Suppl. 1), A1.38

Posters

8) Chemical Constituents from Maxillaria porphyrostele (Orchidaceae).  Waratchareeyakul, W.; Schwikkard, S. L.; Knirsch, W.; Kaserer, T.; Schuster, D.; Mulholland D. A. International Symposium: Natural Products and Drug Discovery – Future Perspectives, November 13-14, 2014, Vienna, Austria

7) Pharmacophore-based virtual screening unveils unexpected off-target effects of natural compounds. Schuster, D.; Elmer, S.; Bachmann, F.; Saxena, P.; Mair, C.E.; Grienke, U.; Kaserer, T.; Meyer, A.; Vuorinen, A.; Baburin, I.; Ganzera, M.; Stuppner, H.; Hering, S.; Odermatt, A.; Rollinger, J.M. International Symposium: Natural Products and Drug Discovery - Future Perspectives, Nov 13-14, 2014, Vienna, Austria

6) Comparative application of common virtual screening tools for the identification of novel μ opioid receptor agonists and antagonists. Kaserer, T.; Spetea, M.; Schmidhammer, H.; Schuster, D. 20th Scientific Symposium of the Austrian Pharmaceutical Society, APHAR 2014, Sep 26-27, 2014, Innsbruck, Austria

5) How reliable are hERG block predictions by in silico activity profiling? Schuster, D.; Kaserer, T.; Grienke, U.; Mair, C.E.; Saxena, P.; Kratz, J.M.; Baburin, I.; Hering, S.; Rollinger, J.M. 6th Lifescience_Meeting, Sep 24-25, 2014, Innsbruck, Austria

4) hERG-inhibiting alkaloids from lotos: virtual toxicity predictions and in vitro evaluation. Schuster, D.; Grienke, U.; Mair, C.E.; Kaserer, T.; Saxena, P.; Kratz, J.M.; Baburin, I.; Hering, S.; Rollinger, J.M. 50th Congress of the European Societies of Toxicology - Eurotox 2014, Sep 7-10, 2014, Edinburgh, Scotland

3) In silico predictions of drug-drug interactions caused by CYP1A2, 2C9, and 3A4 inhibition - a comparative study of virtual screening performance. Kaserer, T.; Müller, K.; Elmer, S.; Ganzera, M.; Schuster, D. 5th ÖGMBT Annual Meeting and 5th Life Science Meeting of the Innsbruck Universities, Sep 25-27, 2013, Innsbruck, Austria, and 28th Molecular Modeling Workshop, Mar 17-19, 2014, Erlangen, Germany

2) Prospective performance evaluation of different virtual screening tools for COX-activity prediction. Kaserer, T.; Temml, V.; Landa, P.; Schuster, D. 19th Euro QSAR, Aug 26-30, 2012, Vienna, Austria and 4th Life Science Meeting Innsbruck Universities, Sep 27-28, 2012, Igls, Austria

1) Searching for small-molecule interactions sites in DNA-binding proteins. Case study: FOXO3a. Kaserer, T.; Markt, P.; Ausserlechner, M.J.; Schuster, D.; Obexer, P. 2nd Lifescience Meeting Innsbruck Universities, September 24-25, 2010, Igls, Austria

Short lecture

3) Performance Evaluation of common virtual screening tools on selected representatives of different target classes. T. Kaserer, V. Temml, M. Spetea, H. Schmidhammer, Z. Kutil, K. Müller, S. Elmer, M. Ganzera, P. Landa, D. Schuster. 20^th EuroQSAR, Aug 30-Sep 05, 2014, St. Petersburg, Russia and 6^th Lifescience Meeting Innsbruck Universities, September 24-25, 2014, Innsbruck, Austria.

2) Prediction of drug-drug interactions caused by CYP1A2 inhibition - a comparative study of virtual screening performance. Kaserer, T.; Müller, K.; Elmer, S.; Ganzera, M.; Stuppner, H.; Schuster, D. 23^rd Scientific Congress of the Austrian Pharmaceutical Society (ÖPhG), Apr 23-25, 2014, Graz, Austria

1) Application of in silico profiling tools for the prediction and rationalization of natural product biological activities. Kaserer, T.; Lazic, M.; Temml, V.; Schwaiger, S.; Stuppner, H.; Schuster, D. Trends in natural product research: a young scientists meeting of PSE and ÖPhG, Jul 21-25, 2013, Obergurgl, Austria