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2020 – today
- 2026
[j34]Oleksandra Herasymenko, Madhushika Silva, Galen J. Correy, Abd Al-Aziz A. Abu-Saleh, Suzanne Ackloo
, Cheryl H. Arrowsmith, Alan Ashworth, Fuqiang Ban, Hartmut Beck, Kevin P. Bishop, Hugo J. Bohórquez, Albina Bolotokova, Marko Breznik, Irene Chau, Yu Chen, Artem Cherkasov, Wim Dehaen, Dennis Della Corte, Katrin Denzinger, Niklas Piet Doering, Kristina Edfeldt, Aled M. Edwards, Darren Fayne, Francesco Gentile, Elisa Gibson, Ozan Gökdemir, Anders Gunnarsson, Judith Guenther, John J. Irwin, Jan Halborg Jensen, Rachel J. Harding, Alexander Hillisch, Laurent Hoffer, Anders Hogner, Ashley Hutchinson, Shubhangi Kandwal, Andrea Karlova, Kushal Koirala, Sergei Kotelnikov, Dima Kozakov, Juyong Lee, Soowon Lee, Uta F. Lessel, Sijie Liu, Xuefeng Liu, Peter Loppnau, Jens Meiler, Rocco Moretti, Yurii S. Moroz, Charuvaka Muvva, Tudor I. Oprea, Brooks Paige, Amit Pandit, Keunwan Park, Gennady Poda, Mykola V. Protopopov, Vera Pütter, Rahul Ravichandran, Didier Rognan, Edina Rosta, Yogesh Sabnis, Thomas Scott, Almagul Seitova, Purshotam Sharma, François Sindt, Minghu Song, Casper Steinmann, Rick Stevens, Valerij Talagayev, Valentyna V. Tararina, Olga O. Tarkhanova, Damon Tingey, John F. Trant, Dakota Treleaven, Alexander Tropsha, W. Patrick Walters, Jude Wells, Yvonne Westermaier, Gerhard Wolber, Lars Wortmann, Shuangjia Zheng, James S. Fraser, Matthieu Schapira:
CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2. J. Chem. Inf. Model. 66(3): 1566-1581 (2026)- [j33]Hugo MacDermott-Opeskin, Jenke Scheen, Cas Wognum, Joshua T. Horton, Devany West, Alexander Matthew Payne, Maria A. Castellanos, Sean Colby, Edward J. Griffen, David Cousins, Jessica Stacey, Lauren Reid, Jasmin Cara Aschenbrenner, Daren Fearon, Blake Balcomb, Peter Marples, Charles W. E. Tomlinson, Ryan Lithgo, Andre S. Godoy, Max Winokan, Haim Barr, Noa Lahav, Michael Lavi, Shirley Duberstein, Galit Cohen, Gwendolyn Fate, Bruce Lefker, Ralph Robinson, Tamas Szommer, Nick Lynch, David D. L. Minh, Van Ngoc Thuy La, Lulu Kang, Kate Huddleston, Ryan Renslow, Mallory Tollefson, W. Patrick Walters, Cynthia Xu, Jonny Hsu, Julien St-Laurent, Honore Etsmoberg, Lu Zhu, Andrew Quirke, Mohamed Iliyas Abdul Haleem, Irfan Alibay, Gunjan Baid, Benjamin Birnbaum, Kevin P. Bishop, Hugo-Javier Bohórquez, Ashmita Bose, C. J. Brown, Jackson W. Burns, Lianjin Cai, Ruel Cedeno, Stephane de Cesco, Vladimir I. Chupakhin, Finlay Clark, Daniel J. Cole, Carles Corbi-Verge, Muhammad Danial, Alec Davi, Wim Dehaen, Niklas Piet Doering, Alexis Dougha, Marie-Pierre Dréanic, Bryce Eakin, Anatol Ehrlich, Rokas Elijosius, Jozef Fülöp, Anthony Gitter, Kenneth Goossens, Yaowen Gu, Teresa Head-Gordon, Laurent Hoffer, Johan Hofmans, Ellena Jiang, Benjamin Kaminow, Sina Khosravi, Asma Feriel Khoualdi, Eelke B. Lenselink, Zhirong Liu, Yue Liu, Sijie Liu, Yizhou Ma, Patrick Maher, Imke Mayer, Oscar Mendez-Lucio, Antonia S. J. S. Mey, Julien Michel, Floriane Montanari, Taoyu Niu, Ryusei Ogino, Ashok Palaniappan, Xiaolin Pan, Auro Patnaik, Long-Hung Dinh Pham, Luis Pinto, Justin Purnomo, Alex Rich, Lars L. Schaaf, Christoph Schran, Rajeev Kumar Singh, Mounika Srilakshmi, Satya Pratik Srivastava, Kunyang Sun, Zhaoxi Sun, Valerij Talagayev, Balamurugan Thirukonda Subramanian Balakrishnan, Ida Titus, Alexandre Tkatchenko, Wojtek Treyde, Giovanni Tricarico, Austin Tripp, Nopsinth Vithayapalert, Yingze Wang, Azmine Toushik Wasi, Steffen Wedig, Gerhard Wolber, Bofei Xu, Weijun Zhou, Frank von Delft, Alpha Lee, Karla Kirkegaard, Peter Sjö, James S. Fraser, John D. Chodera:
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data. J. Chem. Inf. Model. 66(6): 3129-3149 (2026) - 2025
- [j32]Valerij Talagayev, Yu Chen, Niklas Piet Doering, Leon Obendorf, Katrin Denzinger, Kristina Puls, Kevin Lam, Sijie Liu, Clemens Alexander Wolf, Theresa Noonan, Marko Breznik, Petra Knaus, Gerhard Wolber:
OpenMMDL - Simplifying the Complex: Building, Simulating, and Analyzing Protein-Ligand Systems in OpenMM. J. Chem. Inf. Model. 65(4): 1967-1978 (2025) - [j31]Sijie Liu, Jie Wu, Ya Chen, Clemens Alexander Wolf, Matthias Bureik, Johannes Kirchmair, Mario Andrea Marchisio, Gerhard Wolber:
Integrated Virtual Screening Approach Identifies New CYP19A1 Inhibitors. J. Chem. Inf. Model. 65(7): 3529-3543 (2025) - [j30]Oleksandra Herasymenko, Madhushika Silva, Abd Al-Aziz A. Abu-Saleh, Ayaz Ahmad, Jesus Alvarado-Huayhuaz, Oscar Emilio Arrúa Arce, Roly J. Armstrong, Cheryl H. Arrowsmith, Kelly E. Bachta, Hartmut Beck, Dénes Berta, Mateusz K. Bieniek, Vincent Blay, Albina Bolotokova, Philip E. Bourne, Marko Breznik, Peter J. Brown, Aaron D. G. Campbell, Emanuele Carosati, Irene Chau, Daniel J. Cole, Ben Cree, Wim Dehaen, Katrin Denzinger, Karina dos Santos Machado, Ian Dunn, Prasannavenkatesh Durai, Kristina Edfeldt, Aled M. Edwards, Darren Fayne, Daniel Felfoldi, Kallie Friston, Pegah Ghiabi, Elisa Gibson, Judith Guenther, Anders Gunnarsson, Alexander Hillisch, Douglas R. Houston, Jan Halborg Jensen, Rachel J. Harding, Kate S. Harris, Laurent Hoffer, Anders Hogner, Joshua T. Horton, Scott Houliston, Judd F. Hultquist, Ashley Hutchinson, John J. Irwin, Marko Jukic, Shubhangi Kandwal, Andrea Karlova, Vittorio L. Katis, Ryan P. Kich, Dmitri Kireev, David Koes, Nicole L. Inniss, Uta F. Lessel, Sijie Liu, Peter Loppnau, Wei Lu, Sam Alexander Martino, Miles McGibbon, Jens Meiler, Akhila Mettu, Sam Money-Kyrle, Rocco Moretti, Yurii S. Moroz, Charuvaka Muvva, Joseph A. Newman, Leon Obendorf, Brooks Paige, Amit Pandit, Keunwan Park, Sumera Perveen, Rachael Pirie, Gennady Poda, Mykola V. Protopopov, Vera Pütter, Federico Ricci, Natalie J. Roper, Edina Rosta, Margarita Rzhetskaya, Yogesh Sabnis, Karla J. F. Satchell, Frederico Schmitt Kremer, Thomas Scott, Almagul Seitova, Casper Steinmann, Valerij Talagayev, Olga O. Tarkhanova, Natalie J. Tatum, Dakota Treleaven, Adriano Velasque Werhli, W. Patrick Walters, Xiaowen Wang, Jude Wells, Geoffrey Wells, Yvonne Westermaier, Gerhard Wolber, Lars Wortmann, Jixian Zhang, Zheng Zhao, Shuangjia Zheng, Matthieu Schapira:
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13. J. Chem. Inf. Model. 65(13): 6884-6898 (2025) - [j29]Valerij Talagayev, Gerhard Wolber, Ariane Nunes-Alves:
Agonists and Antagonists Show Different Unbinding Paths from the TLR8 Receptor. J. Chem. Inf. Model. 65(14): 7678-7688 (2025) - [j28]Niklas Piet Doering, Marvin Taterra, Marcel Bermudez, Gerhard Wolber:
MDPath: Unraveling Allosteric Communication Paths of Drug Targets through Molecular Dynamics Simulations. J. Chem. Inf. Model. 65(20): 11123-11135 (2025) - [j27]Niklas Piet Doering, Valerij Talagayev, Sijie Liu, Gerhard Wolber:
Fingerprint-Based Machine Learning for SARS-CoV-2 and MERS-CoV M pro Inhibition: Highlighting the Potential of Bayesian Neural Networks. J. Chem. Inf. Model. 65(24): 13255-13265 (2025) - 2024
- [j26]Fengling Li, Suzanne Ackloo, Cheryl H. Arrowsmith, Fuqiang Ban, Christopher J. Barden, Hartmut Beck, Jan Beránek, Francois Berenger, Albina Bolotokova, Guillaume Bret, Marko Breznik, Emanuele Carosati, Irene Chau, Yu Chen, Artem Cherkasov, Dennis Della Corte, Katrin Denzinger, Aiping Dong, Sorin Draga, Ian Dunn, Kristina Edfeldt, Aled M. Edwards, Merveille K. I. Eguida, Paul Eisenhuth, Lukas Friedrich, Alexander Fuerll, Spencer S. Gardiner, Francesco Gentile, Pegah Ghiabi, Elisa Gibson, Marta Glavatskikh, Christoph Gorgulla, Judith Guenther, Anders Gunnarsson, Filipp Gusev, Evgeny Gutkin, Levon Halabelian, Rachel J. Harding, Alexander Hillisch, Laurent Hoffer, Anders Hogner, Scott Houliston, John J. Irwin, Olexandr Isayev, Aleksandra Ivanova, Célien Jacquemard, Austin J. Jarrett, Jan H. Jensen, Dmitri Kireev, Julian Kleber, S. Benjamin Koby, David Koes, Ashutosh Kumar, Maria G. Kurnikova, Alina Kutlushina, Uta F. Lessel, Fabian Liessmann, Sijie Liu, Wei Lu, Jens Meiler, Akhila Mettu, Guzel Minibaeva, Rocco Moretti, Connor J. Morris, Chamali Narangoda, Theresa Noonan, Leon Obendorf, Szymon Pach, Amit Pandit, Sumera Perveen, Gennady Poda, Pavel G. Polishchuk, Kristina Puls, Vera Pütter, Didier Rognan, Dylan Roskams-Edris, Christina E. M. Schindler, François Sindt, Vojtech Spiwok, Casper Steinmann, Rick L. Stevens, Valerij Talagayev, Damon Tingey, Oanh Vu, W. Patrick Walters, Xiaowen Wang, Zhenyu Wang, Gerhard Wolber, Clemens Alexander Wolf, Lars Wortmann, Hong Zeng, Carlos A. Zepeda, Kam Y. J. Zhang, Jixian Zhang, Shuangjia Zheng, Matthieu Schapira:
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein. J. Chem. Inf. Model. 64(22): 8521-8536 (2024)
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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