Gerhard Wolber

Publication Activity (10 Years)

Years Active: 2003-2019
Publications (10 Years): 1

Top Topics

Structural Information

Molecular Dynamics

Scientific Data

Top Venues

J. Cheminformatics

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

David Schaller, Szymon Pach, Gerhard Wolber
PyRod: Tracing Water Molecules in Molecular Dynamics Simulations. J. Chem. Inf. Model. 59 (6) (2019)
Jérémie Mortier, Elisabeth K. Nyakatura, Oliver Reimann, Susanne Huhmann, Jan O. Daldrop, Carsten Baldauf, Gerhard Wolber, Markus Miettinen, Beate Koksch
Coiled-Coils in Phage Display Screening: Insight into Exceptional Selectivity Provided by Molecular Dynamics. J. Chem. Inf. Model. 55 (3) (2015)
Andrej Perdih, Martina Hrast, Kaja Pureber, Hélène Barreteau, Simona Golic Grdadolnik, Darko Kocjan, Stanislav Gobec, Tomaz Solmajer, Gerhard Wolber
Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC-MurF): experimental and computational characterization. J. Comput. Aided Mol. Des. 29 (6) (2015)
Salwa M. Soliman, Gerhard Wolber
Using structure- and Ligand-based pharmacophores as filters to discriminate Human Aryl Sulfotransferase 1A1 (SUL1A1) binders into substrates and inhibitors. J. Cheminformatics 6 (S-1) (2014)
Marcel Bermudez, Gerhard Wolber
Dualsteric modulators of the M2 muscarinic acetylcholine receptor. J. Cheminformatics 6 (S-1) (2014)
Christin Rakers, Gerhard Wolber
Combining pharmacophore- and MD-based modelling for phase II metabolism prediction. J. Cheminformatics 6 (S-1) (2014)
Jamil Al-Asri, Gerhard Wolber
Discovery of novel α-amylase inhibitors using structure-based drug design. J. Cheminformatics 6 (S-1) (2014)
Jérémie Mortier, Elisabeth K. Nyakatura, Markus Miettinen, Carsten Baldauf, Gerhard Wolber, Beate Koksch
Balancing selectivity vs stability using molecular dynamics and umbrella sampling. J. Cheminformatics 6 (S-1) (2014)
Andrej Perdih, Martina Hrast, Hélène Barreteau, Stanislav Gobec, Gerhard Wolber, Tomaz Solmajer
Inhibitor Design Strategy Based on an Enzyme Structural Flexibility: A Case of Bacterial MurD Ligase. J. Chem. Inf. Model. 54 (5) (2014)
Andrej Perdih, Gerhard Wolber, Tomaz Solmajer
Molecular dynamics simulation and linear interaction energy study of d-Glu-based inhibitors of the MurD ligase. J. Comput. Aided Mol. Des. 27 (8) (2013)
Manuela S. Murgueitio, Sandra Santos-Sierra, Gerhard Wolber
Discovery of novel TLR modulators by Molecular Modeling and Virtual Screening. J. Cheminformatics 4 (S-1) (2012)
Susanne von Grafenstein, Judit Mihaly-Bison, Gerhard Wolber, Valery N. Bochkov, Klaus R. Liedl, Daniela Schuster
Identification of Novel Liver X Receptor Activators by Structure-Based Modeling. J. Chem. Inf. Model. 52 (5) (2012)
Gudrun M. Spitzer, Mathias Heiss, Martina Mangold, Patrick Markt, Johannes Kirchmair, Gerhard Wolber, Klaus R. Liedl
One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space. J. Chem. Inf. Model. 50 (7) (2010)
Gerhard Wolber, Thomas Seidel, Fabian Bendix
3D pharmacophore alignments: does improved geometric accuracy affect virtual screening performance? J. Cheminformatics 2 (S-1) (2010)
Thomas Seidel, Gerhard Wolber
Ligand-side tautomer enumeration and scoring for structure-based drug-design. J. Cheminformatics 2 (S-1) (2010)
Pekka Tiikkainen, Patrick Markt, Gerhard Wolber, Johannes Kirchmair, Simona Distinto, Antti Poso, Olli-P. Kallioniemi
Critical Comparison of Virtual Screening Methods against the MUV Data Set. J. Chem. Inf. Model. 49 (10) (2009)
Johannes Kirchmair, Simona Distinto, Patrick Markt, Daniela Schuster, Gudrun M. Spitzer, Klaus R. Liedl, Gerhard Wolber
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information. J. Chem. Inf. Model. 49 (3) (2009)
Patrick Markt, Caroline McGoohan, Brian Walker, Johannes Kirchmair, Clemens Feldmann, Gabriella De Martino, Gudrun M. Spitzer, Simona Distinto, Daniela Schuster, Gerhard Wolber, Christian Laggner, Thierry Langer
Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening. J. Chem. Inf. Model. 48 (8) (2008)
Johannes Kirchmair, Patrick Markt, Simona Distinto, Gerhard Wolber, Thierry Langer
Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection - What can we learn from earlier mistakes? J. Comput. Aided Mol. Des. 22 (3-4) (2008)
Johannes Kirchmair, Stojanka Ristic, Kathrin Eder, Patrick Markt, Gerhard Wolber, Christian Laggner, Thierry Langer
Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches. J. Chem. Inf. Model. 47 (6) (2007)
Johannes Kirchmair, Gerhard Wolber, Christian Laggner, Thierry Langer
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations. J. Chem. Inf. Model. 46 (4) (2006)
Theodora M. Steindl, Daniela Schuster, Gerhard Wolber, Christian Laggner, Thierry Langer
High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening. J. Comput. Aided Mol. Des. 20 (12) (2006)
Gerhard Wolber, Alois A. Dornhofer, Thierry Langer
Efficient overlay of small organic molecules using 3D pharmacophores. J. Comput. Aided Mol. Des. 20 (12) (2006)
Gerhard Wolber, Thierry Langer
LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters. J. Chem. Inf. Model. 45 (1) (2005)
Johannes Kirchmair, Christian Laggner, Gerhard Wolber, Thierry Langer
Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms. J. Chem. Inf. Model. 45 (2) (2005)
Gerhard Wolber
Strukturbasierte Pharmakophore aus Protein-gebundenen Liganden. Ausgezeichnete Informatikdissertationen (2003)