Publications

Giacomo G. Rossetti, Marianna A. Ossorio, Stephan Rempel, Annika Kratzel, Vasilis S. Dionellis, Samia Barriot, Laurence Tropia, Christoph Gorgulla, Haribabu Arthanari, Volker Thiel, Peter Mohr, Remo Gamboni, and Thanos D. Halazonetis. 2022. “Non-Covalent SARS-CoV-2 Mpro Inhibitors Developed from in Silico Screen Hits”. Scientific Reports, 12, 1, Pp. 2505. doi:10.1038/s41598-022-06306-4

Christoph Gorgulla, Abhilash Jayaraj, Konstantin Fackeldey, and Haribabu Arthanari. 2022. “Emerging Frontiers in Virtual Drug Discovery: From Quantum Mechanical Methods to Deep Learning Approaches”. Current Opinion in Chemical Biology, 69, Pp. 102156. doi:10.1016/j.cbpa.2022.102156

Julien Olivet, Sibusiso B. Maseko, Alexander N. Volkov, Kourosh Salehi-Ashtiani, Kalyan Das, Michael A. Calderwood, Jean-Claude Twizere, and Christoph Gorgulla. 2022. “A Systematic Approach to Identify Host Targets and Rapidly Deliver Broad-Spectrum Antivirals”. Molecular Therapy, 30, 5, Pp. 1–4. doi:10.1016/j.ymthe.2022.02.015

Christoph Gorgulla. 2022. “Recent Developments in Structure-Based Virtual Screening Approaches”. ArXiv Preprint ArXiv:2211.03208

Ivan S. Kondratov, Yurii S. Moroz, Christoph Gorgulla, Oleksandr O. Grygorenko, Igor V. Komarov, Gerhard Wagner, and Andrey A. Tolmachev. 2022. “Challenges for Chemistry in Ukraine After the War: Ukrainian Science Requires Rebuilding and Support”. Proceedings of the National Academy of Sciences, 119, 50, Pp. e2210686119. doi:10.1073/pnas.2210686119

Julien Olivet, Soon Gang Choi, Salvador Sierra, Tina O’Grady, Mario Fuente Revenga, Florent Laval, Vladimir Botchkarev, Christoph Gorgulla, Paul Coote, Jeremy Blavier, Ezekiel Geffken, Jimit Lakhani, Kijun Song, Zoe Yeoh, Bin Hu, Anthony Varca, Jonathan Bruyr, Samira Ibrahim, Tasneem Jivanjee, Joshua Bromley, Sarah Nyquist, Aaron Richardson, Hong Yue, Yang Wang, Natalia Calonghi, Alessandra Stephan, Kerstin Spirohn, Didier Vertommen, Maria Baietti, Irma Lemmens, Hyuk-Soo Seo, Mikhail Dozmorov, Luc Willems, Jan Tavernier, Kalyan Das, Eleonora Leucci, Alejandro Hochkoeppler, Zhen-Yu Jim Sun, Michael Calderwood, Tong Hao, Alex Shalek, David Hill, Andras Boeszoermenyi, Haribabu Arthanari, Sara Buhrlage, Sirano Dhe-Paganon, Javier Gonzalez-Maeso, Franck Dequiedt, Jean-Claude Twizere, and Marc Vidal. 2022. “Expanding the HDAC Druggable Landscape Beyond Enzymatic Inhibition”. BioRxiv. doi:10.1101/2022.12.07.519454

Patrick D. Fischer, Evangelos Papadopoulos, Jon M. Dempersmier, Zi-Fu Wang, Radosław P. Nowak, Katherine A. Donovan, Joann Kalabathula, Christoph Gorgulla, Pierre P.M. Junghanns, Eihab Kabha, Nikolaos Dimitrakakis, Ognyan I. Petrov, Constantine Mitsiades, Christian Ducho, Vladimir Gelev, Eric S. Fischer, Gerhard Wagner, and Haribabu Arthanari. 2021. “A Biphenyl Inhibitor of EIF4E Targeting an Internal Binding Site Enables the Design of Cell-Permeable PROTAC-Degraders”. European Journal of Medicinal Chemistry, 219, Pp. 113435. doi:10.1016/j.ejmech.2021.113435

Christoph Gorgulla, Süleyman Selim \cCınaroğlu, Patrick Fischer, Konstantin Fackeldey, Gerhard Wagner, and Haribabu Arthanari. 2021. “VirtualFlow Ants—Ultra-Large Virtual Screenings With Artificial Intelligence Driven Docking Algorithm Based on Ant Colony Optimization”. International Journal of Molecular Sciences, 22, 11, Pp. 5807. doi:10.3390/ijms22115807

Christoph Gorgulla, Krishna M. Padmanabha Das, Kendra E. Leigh, Marco Cespugli, Patrick D. Fischer, Zi Fu Wang, Guilhem Tesseyre, Shreya Pandita, Alec Shnapir, Anthony Calderaio, Minko Gechev, Alexander Rose, Noam Lewis, Colin Hutcheson, Erez Yaffe, Roni Luxenburg, Henry D. Herce, Vedat Durmaz, Thanos D. Halazonetis, Konstantin Fackeldey, J. J. Patten, Alexander Chuprina, Igor Dziuba, Alla Plekhova, Yurii Moroz, Dmytro Radchenko, Olga Tarkhanova, Irina Yavnyuk, Christian Gruber, Ryan Yust, Dave Payne, Anders M. Näär, Mark N. Namchuk, Robert A. Davey, Gerhard Wagner, Jamie Kinney, and Haribabu Arthanari. 2021. “A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening”. IScience, 24, 2, Pp. 102021. doi:10.1016/j.isci.2020.102021

Meng Zhang, Miao Gui, Zi-Fu Wang, Christoph Gorgulla, James Yu, Hao Wu, Zhen-Yu Sun, Christoph Klenk, Lisa Merklinger, Lena Morstein, Franz Hagn, Andreas Plückthun, Alan Brown, Mahmoud Nasr, and Gerhard Wagner. 2021. “Cryo-EM Structure of an Activated GPCR–G Protein Complex in Lipid Nanodiscs”. Nature Structural & Molecular Biology. doi:10.1038/s41594-020-00554-6

Konstantin Fackeldey, Christoph Gorgulla, and Marcus Weber. 2021. “Neue Medikamente Dank Supercomputern”. Spektrum Der Wissenschaft

Sibusiso Maseko, Inge Van Molle, Karim Blibek, Christoph Gorgulla, Julien Olivet, Jeremy Blavier, Charlotte Vandermeulen, Stéphanie Skupiewski, Deeya Saha, Thandokuhle Ntombela, Julianne Lim, Frederique Lembo, Aurelie Beauvois, Malik Hamaidia, Jean-Paul Borg, Pascale Zimmermann, Frank Delvigne, Luc Willems, Johan Van Weyenbergh, Dae-Kyum Kim, Franck Dequiedt, Haribabu Arthanari, Alexander Volkov, and Jean-Claude Twizere. 2021. “Interactome and Structural Basis for Targeting the Human T-Cell Leukemia Virus Tax Oncoprotein”. BioRxiv, Pp. 2021.08.25.457680. doi:10.1101/2021.08.25.457680