Klaus R. Liedl Research Team Homepage

Mag.rer.nat. Dr. Gudrun M. Spitzer

Affiliation

Theoretical Chemistry
Faculty of Chemistry and Pharmacy
Center for Molecular Biosciences
Leopold-Franzens-University Innsbruck
Gudrun Spitzer

Contact

CCB - Centrum für Chemie und Biomedizin (Room L.01.121)
Innrain 80/82, A-6020 Innsbruck, Austria
Gudrun.Spitzer@uibk.ac.at
+43(512)507-57121

Research

Minor Groove of DNA as Target for Drug Design
Application and Execution of Project P19756
(FWF Austrian Science Fund)

Pharmacophore modelling of minor groove DNA-binding ligands
(diploma thesis 2005)

Honours

Best Lecture Award at the 22th Molecular Modeling Workshop, Erlangen 2009

Dr. Otto Seibert-Wissenschaftsförderungs-Preis 2007

Best Poster Award at the 19th Molecular Modeling Workshop, Erlangen 2005

Publications

"Probing DNA Geometry - Thermodynamic Profiles of Minor Groove Binders Appear to be Related to DNA Geometry"
in preparation

"Qualitative prediction of blood-brain barrier permeability on a large and refined dataset"
J. Comput.-Aided Mol. Des., 2011, 25(12), 1095-1106

"Minor Groove Binders and Drugs Targeting Proteins Cover Complementary Regions in Chemical Shape Space"
J. Chem. Inf. Model., 2011, 51(9), 2223-2232

"Identification of novel functional inhibitors of acid sphingomyelinase"
PLoS ONE, 2011, 6(8) e23852

"Development of Anti-Viral Agents Using Molecular Modeling and Virtual Screening Techniques"
Infect. Disord. Drug Targets, 2011, 11(1), 64-93

"One Concept, Three Implementations of 3D Pharmacophore-based Virtual Screening: Distinct Coverage of Chemical Search Space and How to Exploit It"
J. Chem. Inf. Model., 2010, 50(7), 1241-1247

"Discovery of Novel CB2 Receptor Ligands by a Pharmacophore-based Virtual Screening Workflow"
J. Med. Chem., 2009, 52(2), 369-378

"How to Optimize Shape-based Virtual Screening: Choosing the Right Query and Including Chemical Information"
J. Chem. Inf. Model., 2009, 49(3), 678-692

"Hydrogen Bonding Patterns of DNA Complexes Reveal Rescaffolding Potential of Minor Groove Binders"
J. Chem. Inf. Model., 2009, 49(4), 1063-1069

"Discovery of Novel PPAR Ligands by a Virtual Screening Approach Based on Pharmacophore Modeling, 3D Shape, and Electronic Similarity Screening"
J. Med. Chem., 2008, 51(20), 6303-6317

"The Protein Data Bank (PDB), Its Related Services and Software Tools as Key Components for in Silico Drug Discovery"
J. Med. Chem., 2008, 51(22), 7021-7040

"Sequence Specific Positions of Water Molecules in the Interface between DNA and Minor Groove Binders"
ChemPhysChem, 2008, 9(18), 2766-2771

"Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening"
J. Chem. Inf. Model., 2008, 48(8), 1693-1705

"Enhancing Drug Discovery Through in Silico Screening: Strategies to Increase True Positives Retrieval Rates"
Curr. Med. Chem., 2008, 15(20), 2040-2053

"DNA Minor Groove Pharmacophores Describing Sequence Specific Properties"
J. Chem. Inf. Model., 2007, 47(4), 1580-1589

Talks

"One Pharmacophore Model in Different Software Tools Reveals Possibilities for Model Refinement", Schrodinger 10thAnnual European User Group Meeting, Vienna, 10/2010

"Minor Groove of DNA as Target for Drug Design", 239th ACS National Meeting, San Francisco, 03/2010

"Minor Groove of DNA as Target for Drug Design", MGMS Young Modellers' Forum, London, 11/2009

"Minor Groove of DNA as Target for Drug Design", 22nd Molecular Modeling Workshop, Erlangen, 09/2009 (best lecture award)

"Shape Based Screening and Thermodynamic Characterization of Minor Groove Binding Ligands", Gordon Research Conference on Computer Aided Drug Design, Tilton, NH, 07/2009

"DNA Minor Groove Pharmacophores Describing Sequence Specific Properties", 234th ACS National Meeting, Boston, 08/2007

"Evaluation of Pharmacophore Modeling Virtual Screening: Comparative Assessment of Catalyst, Phase and MOE at the Example of Human Rhinovirus Coat Protein", 21st "Darmstadt" Molecular Modeling Workshop, Erlangen, 05/2007

"Pharmacophore Modeling of Minor Groove DNA-binding Ligands", 20th "Darmstadt" Molecular Modeling Workshop, Erlangen, 05/2006

"Pharmacophore Modeling of Minor Groove DNA-binding Ligands", 9th EU Catalyst User Group Meeting, Frankfurt, 05/2006

"Pharmacophore Modeling of Minor Groove DNA-binding Ligands", 2nd Annual CMBI Meeting, Vill, 09/2005

Posters

"Thermodynamic Profiles for Sequence-Specific DNA Binding", 3rdLIFESCIENCEMeeting, Innsbruck, 09/2011

"Local Dynamics in Serine Protease Recognition", 3rdLIFESCIENCEMeeting, Innsbruck, 09/2011

"Local Dynamics in Serine Protease Recognition", Joint Meeting of the Austrian and German Pharmaceutical Societies, Innsbruck, 09/2011

"Local Dynamics in Serine Protease Recognition", Gordon Research Conference on Computer Aided Drug Design, West Dover VT, 07/2011

"Shape and Dynamics of Transcription Factor Binding Sites", 25th Molecular Modelling Workshop, Erlangen, 04/2011

"What Thermodynamic Profiles Tell Us About DNA Recognition Site Geometry", 2ndLIFESCIENCEMeeting, Innsbruck, 09/2010

"Shape and Dynamics of Transcription Factor Binding Sites", 2ndLIFESCIENCEMeeting, Innsbruck, 09/2010

"From Ensembles to Entropy - A Thermostatistical Approach", 2ndLIFESCIENCEMeeting, Innsbruck, 09/2010

"Shape and Dynamics of Transcription Factor Binding Sites", MipTec, Basel, 09/2010

"From Ensembles to Entropy - A Thermostatistical Approach", MipTec, Basel, 09/2010

"Sequence-Dependent Shape and Dynamics of DNA", ISQBP President's Meeting, Cetraro, 06/2010

"Entropy Spaces from MD Ensembles", ISQBP President's Meeting, Cetraro, 06/2010

"ITC Validation of Shape Based Virtual Screening for DNA Minor Groove Binders", LIFESCIENCEMeeting, Innsbruck, 09/2009

"Shape Based Screening and Thermodynamic Characterization of Minor Groove Binding Ligands", Molecular Modeling Workshop, Erlangen, 09/2009

"Prediction of Entropy Relying on Phase Space Inhomogeneities", Gordon Research Conference on Computer Aided Drug Design, Tilton NH, 07/2009

"Shape Based Screening and Thermodynamic Characterization of Minor Groove Binding Ligands", Gordon Research Conference on Computer Aided Drug Design, Tilton NH, 07/2009

"Discovery of Natural Product PPARγ Agonists by a Pharmacophore-Based Virtual Screening Workflow", Workshop: Drug Discovery Design Methods & Applications, Oxford, 07/2009

"Optimized shape-focused virtual screening for enhanced enrichment rates", Seventh European Workshop in Drug Design, Siena, 05/2009

"The performance of 3D shape-based virtual screening is not necessarily related to the quality of the query conformation", 236th ACS National Meeting, Philadelphia, 08/2008

"Successful application of a combined 3D pharmacophore, 3D shape, and electrostatic similarity screening workflow to discover novel PPAR agonists", 236th ACS National Meeting, Philadelphia, 08/2008

"Different Handling of Hydrophobic Pocket and Consequences for Screening Results in Catalyst, Phase and MOE", Strasbourg Summer School on Chemoinformatics, Obernai, 06/2008

"Analysis of DNA Minor Groove Binding Patterns", Strasbourg Summer School on Chemoinformatics, Obernai, 06/2008

"Different Handling of a Hydrophobic Pocket and Consequences for Screening Results in Catalyst, Phase and MOE", 22nd "Darmstadt" Molecular Modeling Workshop, Erlangen, 04/2008

"Analysis of DNA Minor Groove Binding Patterns", 22nd "Darmstadt" Molecular Modeling Workshop, Erlangen, 04/2008

"Evaluation of Pharmacophore Modeling Based Virtual Screening: Comparative Assessment of Catalyst, Phase and MOE at the Example of HRV Coat Protein", 234th ACS National Meeting, Boston, 08/2007

"Advances in DNA Minor Groove Pharmacophore Modeling", Sixth European Workshop in Drug Design, Siena, 06/2007

"Advances in DNA Minor Groove Pharmacophore Modeling", 21st "Darmstadt" Molecular Modeling Workshop, Erlangen, 05/2007

"17α-Hydroxylase, 17,20-lyase (CYP17) - generation of a special feature for pharmacophore modeling", 3rd Annual CMBI Meeting, Vill, 09/2006

"Advances in DNA Minor Groove Pharmacophore Modeling", 3rd Annual CMBI Meeting, Vill, 09/2006

"Pharmacophore Modeling of Minor Groove DNA-binding Ligands", 2nd Annual CMBI Meeting, Vill, 09/2005

"Pharmacophore Modeling of Minor Groove DNA-binding Ligands", 19th "Darmstadt" Molecular Modeling Workshop, Erlangen, 05/2005

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