Gerhard Wolber

According to our database, Gerhard Wolber authored at least 26 papers between 2003 and 2019.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of five.

2019

PyRod: Tracing Water Molecules in Molecular Dynamics Simulations.

David Schaller, Szymon Pach, Gerhard Wolber

J. Chem. Inf. Model., 2019

2015

Coiled-Coils in Phage Display Screening: Insight into Exceptional Selectivity Provided by Molecular Dynamics.

Jérémie Mortier, Elisabeth K. Nyakatura, Oliver Reimann, Susanne Huhmann, Jan O. Daldrop, Carsten Baldauf, Gerhard Wolber, Markus Miettinen, Beate Koksch

J. Chem. Inf. Model., 2015

Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC-MurF): experimental and computational characterization.

Andrej Perdih, Martina Hrast, Kaja Pureber, Hélène Barreteau, Simona Golic Grdadolnik, Darko Kocjan, Stanislav Gobec, Tomaz Solmajer, Gerhard Wolber

J. Comput. Aided Mol. Des., 2015

2014

Inhibitor Design Strategy Based on an Enzyme Structural Flexibility: A Case of Bacterial MurD Ligase.

Andrej Perdih, Martina Hrast, Hélène Barreteau, Stanislav Gobec, Gerhard Wolber, Tomaz Solmajer

J. Chem. Inf. Model., 2014

Using structure- and Ligand-based pharmacophores as filters to discriminate Human Aryl Sulfotransferase 1A1 (SUL1A1) binders into substrates and inhibitors.

Salwa M. Soliman, Gerhard Wolber

J. Cheminformatics, 2014

Combining pharmacophore- and MD-based modelling for phase II metabolism prediction.

Christin Rakers, Gerhard Wolber

J. Cheminformatics, 2014

Balancing selectivity vs stability using molecular dynamics and umbrella sampling.

Jérémie Mortier, Elisabeth K. Nyakatura, Markus Miettinen, Carsten Baldauf, Gerhard Wolber, Beate Koksch

J. Cheminformatics, 2014

Dualsteric modulators of the M2 muscarinic acetylcholine receptor.

Marcel Bermudez, Gerhard Wolber

J. Cheminformatics, 2014

Discovery of novel α-amylase inhibitors using structure-based drug design.

Jamil Al-Asri, Gerhard Wolber

J. Cheminformatics, 2014

2013

Molecular dynamics simulation and linear interaction energy study of d-Glu-based inhibitors of the MurD ligase.

Andrej Perdih, Gerhard Wolber, Tomaz Solmajer

J. Comput. Aided Mol. Des., 2013

2012

Identification of Novel Liver X Receptor Activators by Structure-Based Modeling.

Susanne von Grafenstein, Judit Mihaly-Bison, Gerhard Wolber, Valery N. Bochkov, Klaus R. Liedl, Daniela Schuster

J. Chem. Inf. Model., 2012

Discovery of novel TLR modulators by Molecular Modeling and Virtual Screening.

Manuela S. Murgueitio, Sandra Santos-Sierra, Gerhard Wolber

J. Cheminformatics, 2012

2010

One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space.

Gudrun M. Spitzer, Mathias Heiss, Martina Mangold, Patrick Markt, Johannes Kirchmair, Gerhard Wolber, Klaus R. Liedl

J. Chem. Inf. Model., 2010

3D pharmacophore alignments: does improved geometric accuracy affect virtual screening performance?

Gerhard Wolber, Thomas Seidel, Fabian Bendix

J. Cheminformatics, 2010

Ligand-side tautomer enumeration and scoring for structure-based drug-design.

Thomas Seidel, Gerhard Wolber

J. Cheminformatics, 2010

2009

Critical Comparison of Virtual Screening Methods against the MUV Data Set.

Pekka Tiikkainen, Patrick Markt, Gerhard Wolber, Johannes Kirchmair, Simona Distinto, Antti Poso, Olli-P. Kallioniemi

J. Chem. Inf. Model., 2009

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information.

Johannes Kirchmair, Simona Distinto, Patrick Markt, Daniela Schuster, Gudrun M. Spitzer, Klaus R. Liedl, Gerhard Wolber

J. Chem. Inf. Model., 2009

2008

Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening.

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

J. Chem. Inf. Model., 2008

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection - What can we learn from earlier mistakes?

Johannes Kirchmair, Patrick Markt, Simona Distinto, Gerhard Wolber, Thierry Langer

J. Comput. Aided Mol. Des., 2008

2007

Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches.

Johannes Kirchmair, Stojanka Ristic, Kathrin Eder, Patrick Markt, Gerhard Wolber, Christian Laggner, Thierry Langer

J. Chem. Inf. Model., 2007

2006

Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations.

Johannes Kirchmair, Gerhard Wolber, Christian Laggner, Thierry Langer

J. Chem. Inf. Model., 2006

Efficient overlay of small organic molecules using 3D pharmacophores.

Gerhard Wolber, Alois A. Dornhofer, Thierry Langer

J. Comput. Aided Mol. Des., 2006

High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening.

Theodora M. Steindl, Daniela Schuster, Gerhard Wolber, Christian Laggner, Thierry Langer

J. Comput. Aided Mol. Des., 2006

2005

LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters.

Gerhard Wolber, Thierry Langer

J. Chem. Inf. Model., 2005

Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms.

Johannes Kirchmair, Christian Laggner, Gerhard Wolber, Thierry Langer

J. Chem. Inf. Model., 2005

2003

Strukturbasierte Pharmakophore: Neue Wirkstoffmodelle für die Arzneimittelforschung.

Gerhard Wolber

Proceedings of the Ausgezeichnete Informatikdissertationen 2003, 2003