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2010 – 2019
- 2019
[j25]David Schaller
, Szymon Pach, Gerhard Wolber:
PyRod: Tracing Water Molecules in Molecular Dynamics Simulations. J. Chem. Inf. Model. 59(6): 2818-2829 (2019)- 2015
- [j24]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): 541-560 (2015) - [j23]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): 495-500 (2015) - 2014
- [j22]Christin Rakers, Gerhard Wolber:
Combining pharmacophore- and MD-based modelling for phase II metabolism prediction. J. Cheminformatics 6(S-1): 15 (2014) - [j21]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): 22 (2014) - [j20]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): 32 (2014) - [j19]Marcel Bermudez, Gerhard Wolber:
Dualsteric modulators of the M2 muscarinic acetylcholine receptor. J. Cheminformatics 6(S-1): 40 (2014) - [j18]Jamil Al-Asri, Gerhard Wolber:
Discovery of novel α-amylase inhibitors using structure-based drug design. J. Cheminformatics 6(S-1): 50 (2014) - [j17]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): 1451-1466 (2014) - 2013
- [j16]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): 723-738 (2013) - 2012
- [j15]Manuela S. Murgueitio, Sandra Santos-Sierra, Gerhard Wolber:
Discovery of novel TLR modulators by Molecular Modeling and Virtual Screening. J. Cheminformatics 4(S-1): 58 (2012) - [j14]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): 1391-1400 (2012) - 2010
- [j13]Gerhard Wolber, Thomas Seidel, Fabian Bendix:
3D pharmacophore alignments: does improved geometric accuracy affect virtual screening performance? J. Cheminformatics 2(S-1): 10 (2010) - [j12]Thomas Seidel, Gerhard Wolber:
Ligand-side tautomer enumeration and scoring for structure-based drug-design. J. Cheminformatics 2(S-1): 32 (2010) - [j11]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): 1241-1247 (2010)
2000 – 2009
- 2009
- [j10]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): 678-692 (2009) - [j9]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): 2168-2178 (2009) - 2008
- [j8]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): 213-228 (2008) - [j7]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): 1693-1705 (2008) - 2007
- [j6]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): 2182-2196 (2007) - 2006
- [j5]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): 703-715 (2006) - [j4]Gerhard Wolber, Alois A. Dornhofer, Thierry Langer:
Efficient overlay of small organic molecules using 3D pharmacophores. J. Comput. Aided Mol. Des. 20(12): 773-788 (2006) - [j3]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): 1848-1861 (2006) - 2005
- [j2]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): 160-169 (2005) - [j1]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): 422-430 (2005) - 2003
- [p1]Gerhard Wolber:
Strukturbasierte Pharmakophore: Neue Wirkstoffmodelle für die Arzneimittelforschung. Ausgezeichnete Informatikdissertationen 2003: 209-218
Coauthor Index
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