Zobrazeno 1 - 10
of 38
pro vyhledávání: '"Gudrun M Spitzer"'
Autor:
Julian E Fuchs, Susanne von Grafenstein, Roland G Huber, Michael A Margreiter, Gudrun M Spitzer, Hannes G Wallnoefer, Klaus R Liedl
Publikováno v:
PLoS Computational Biology, Vol 9, Iss 4, p e1003007 (2013)
A purely information theory-guided approach to quantitatively characterize protease specificity is established. We calculate an entropy value for each protease subpocket based on sequences of cleaved substrates extracted from the MEROPS database. We
Externí odkaz:
https://doaj.org/article/12762a534f704b2c91b9811464d758a5
Autor:
Julian E Fuchs, Roland G Huber, Susanne von Grafenstein, Hannes G Wallnoefer, Gudrun M Spitzer, Dietmar Fuchs, Klaus R Liedl
Publikováno v:
PLoS ONE, Vol 7, Iss 12, p e53005 (2012)
Recent clinical studies revealed increased phenylalanine levels and phenylalanine to tyrosine ratios in patients suffering from infection, inflammation and general immune activity. These data implicated down-regulation of activity of phenylalanine hy
Externí odkaz:
https://doaj.org/article/80c6d4828a3a411d9bdf3363f15e75a6
Autor:
Johannes Kornhuber, Markus Muehlbacher, Stefan Trapp, Stefanie Pechmann, Astrid Friedl, Martin Reichel, Christiane Mühle, Lothar Terfloth, Teja W Groemer, Gudrun M Spitzer, Klaus R Liedl, Erich Gulbins, Philipp Tripal
Publikováno v:
PLoS ONE, Vol 6, Iss 8, p e23852 (2011)
We describe a hitherto unknown feature for 27 small drug-like molecules, namely functional inhibition of acid sphingomyelinase (ASM). These entities named FIASMAs (Functional Inhibitors of Acid SphingoMyelinAse), therefore, can be potentially used to
Externí odkaz:
https://doaj.org/article/bd25bf066ec3473fbd19d8571dd669db
Sequence-Specific Positions of Water Molecules at the Interface between DNA and Minor Groove Binders
Autor:
Julian E. Fuchs, Patrick Markt, Bernd Wellenzohn, Klaus R. Liedl, Thierry Langer, Johannes Kirchmair, Gudrun M. Spitzer
Publikováno v:
ChemPhysChem. 9:2766-2771
Ligands able to specifically recognize DNA sequences are of fundamental interest as transcription-controlling drugs. Herein, we analyze the positions of water molecules relative to B-DNA base pairs in the minor groove of X-ray and NMR protein data ba
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eaa6ad6deaec96690b94295ddd73ecd0
https://doi.org/10.1002/cphc.200800647
https://doi.org/10.1002/cphc.200800647
Autor:
Julian E, Fuchs, Susanne, von Grafenstein, Roland G, Huber, Michael A, Margreiter, Gudrun M, Spitzer, Hannes G, Wallnoefer, Klaus R, Liedl
Publikováno v:
PLoS Computational Biology
A purely information theory-guided approach to quantitatively characterize protease specificity is established. We calculate an entropy value for each protease subpocket based on sequences of cleaved substrates extracted from the MEROPS database. We
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::fbc07977be41f46e2bfd2736ef459e0e
https://pubmed.ncbi.nlm.nih.gov/23637583
https://pubmed.ncbi.nlm.nih.gov/23637583
Autor:
Gudrun M. Spitzer, Bernd Wellenzohn, Christoph Kreutz, Ameera Javed, A. Biela, Julian E. Fuchs, Klaus R. Liedl
Publikováno v:
Journal of chemical information and modeling. 51(9)
DNA minor groove binders (MGBs) are known to influence gene expression and are therefore widely studied to explore their therapeutic potential. We identified shape-based virtual screening with ROCS as a highly effective computational approach to enri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed78f885a5936109cd16ab5e2ce002a8
https://pubmed.ncbi.nlm.nih.gov/21819135
https://pubmed.ncbi.nlm.nih.gov/21819135
Publikováno v:
Virtual Screening: Principles, Challenges, and Practical Guidelines
ResearcherID
ResearcherID
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::027df9a83e22ab9e972e620a0ff017b6
https://doi.org/10.1002/9783527633326.ch10
https://doi.org/10.1002/9783527633326.ch10
Autor:
Patrick Markt, Gerhard Wolber, Johannes Kirchmair, Klaus R. Liedl, Mathias Heiss, Gudrun M. Spitzer, Martina Mangold
Publikováno v:
Journal of chemical information and modeling. 50(7)
Feature-based pharmacophore modeling is a well-established concept to support early stage drug discovery, where large virtual databases are filtered for potential drug candidates. The concept is implemented in popular molecular modeling software, inc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::123a2e3e4189147e92ed7c00c3eb5555
https://pubmed.ncbi.nlm.nih.gov/20583761
https://pubmed.ncbi.nlm.nih.gov/20583761
Autor:
Gudrun M. Spitzer, Gerhard Wolber, Daniela Schuster, Klaus R. Liedl, Simona Distinto, Johannes Kirchmair, Patrick Markt
Publikováno v:
Journal of chemical information and modeling. 49(3)
Shape-based molecular similarity approaches have been established as important and popular virtual screening techniques. Recent applications have shown successful screening campaigns using different parameters and query selection. It is common sense
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de26b79a0129df5c4212cbd7577f5a93
https://pubmed.ncbi.nlm.nih.gov/19434901
https://pubmed.ncbi.nlm.nih.gov/19434901
Autor:
Bernd Wellenzohn, Patrick Markt, Johannes Kirchmair, Thierry Langer, Gudrun M. Spitzer, Klaus R. Liedl
Publikováno v:
Journal of chemical information and modeling. 49(4)
Minor groove-binding ligands are able to control gene expression and are of great interest for therapeutic applications. We extracted hydrogen-bonding geometries from all available structures of minor groove-binder-DNA complexes of two noncovalent bi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e6838c0bdc93c104d7a0fafc54a70ee6
https://pubmed.ncbi.nlm.nih.gov/19275189
https://pubmed.ncbi.nlm.nih.gov/19275189