# Publications Search Within Results Search Within Results search ## 16 results Show filters filter\_alt Sort by Year of PublicationAlphabetical A-Z sort ## 16 results Download 16 citations download- [BibTeX](/node/697231/export?format=bibtex) - [EndNote X3 XML](/node/697231/export?format=endnote8) - [EndNote 7 XML](/node/697231/export?format=endnote7) - [Endnote tagged](/node/697231/export?format=tagged) - [Marc](/node/697231/export?format=marc) - [PubMedId](/node/697231/export?format=pubmed_id) - [RIS](/node/697231/export?format=ris) ### 2022 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](/publications/non-covalent-sars-cov-2-mpro-inhibitors-developed-silico-screen-hits)”. Scientific Reports, 12, 1, Pp. 2505. doi:10.1038/s41598-022-06306-4 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](/publications/non-covalent-sars-cov-2-mpro-inhibitors-developed-silico-screen-hits)”. Scientific Reports, 12, 1, Pp. 2505. doi:10.1038/s41598-022-06306-4 - add\_circle do\_not\_disturb\_on Abstract M pro , the main protease of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is essential for the viral life cycle. Accordingly, several groups have performed in silico screens to identify M pro inhibitors that might be used to treat... Christoph Gorgulla, Abhilash Jayaraj, Konstantin Fackeldey, and Haribabu Arthanari. 2022. “[Emerging Frontiers in Virtual Drug Discovery: From Quantum Mechanical Methods to Deep Learning Approaches](/publications/emerging-frontiers-virtual-drug-discovery-quantum-mechanical-methods-deep)”. Current Opinion in Chemical Biology, 69, Pp. 102156. doi:10.1016/j.cbpa.2022.102156 Christoph Gorgulla, Abhilash Jayaraj, Konstantin Fackeldey, and Haribabu Arthanari. 2022. “[Emerging Frontiers in Virtual Drug Discovery: From Quantum Mechanical Methods to Deep Learning Approaches](/publications/emerging-frontiers-virtual-drug-discovery-quantum-mechanical-methods-deep)”. Current Opinion in Chemical Biology, 69, Pp. 102156. doi:10.1016/j.cbpa.2022.102156 - add\_circle do\_not\_disturb\_on Abstract Virtual screening-based approaches to discover initial hit and lead compounds have the potential to reduce both the cost and time of early drug discovery stages, as well as to find inhibitors for even challenging target sites such as protein–protein... 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](/publications/systematic-approach-identify-host-targets-and-rapidly-deliver-broad-spectrum)”. Molecular Therapy, 30, 5, Pp. 1–4. doi:10.1016/j.ymthe.2022.02.015 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](/publications/systematic-approach-identify-host-targets-and-rapidly-deliver-broad-spectrum)”. Molecular Therapy, 30, 5, Pp. 1–4. doi:10.1016/j.ymthe.2022.02.015 - add\_circle do\_not\_disturb\_on Abstract Early vaccine development for coronavirus disease 2019 (COVID-19) was possible thanks to the prior knowledge that the main immunogenic protein of coronaviruses is the spike protein. Indeed, once the spike sequence of the initial severe acute respiratory... Christoph Gorgulla. 2022. “[Recent Developments in Structure-Based Virtual Screening Approaches](/publications/recent-developments-structure-based-virtual-screening-approaches)”. ArXiv Preprint ArXiv:2211.03208 Christoph Gorgulla. 2022. “[Recent Developments in Structure-Based Virtual Screening Approaches](/publications/recent-developments-structure-based-virtual-screening-approaches)”. ArXiv Preprint ArXiv:2211.03208 - add\_circle do\_not\_disturb\_on Abstract - [ descriptionPublisher's Version](https://arxiv.org/abs/2211.03208) Drug development is a wide scientific field that faces many challenges these days. Among them are extremely high development costs, long development times, as well as a low number of new drugs that are approved each year. To solve these problems, new and... - [ descriptionPublisher's Version](https://arxiv.org/abs/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](/publications/challenges-chemistry-ukraine-after-war-ukrainian-science-requires-rebuilding)”. Proceedings of the National Academy of Sciences, 119, 50, Pp. e2210686119. doi:10.1073/pnas.2210686119 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](/publications/challenges-chemistry-ukraine-after-war-ukrainian-science-requires-rebuilding)”. Proceedings of the National Academy of Sciences, 119, 50, Pp. e2210686119. doi:10.1073/pnas.2210686119 - add\_circle do\_not\_disturb\_on Abstract - [ descriptionPublisher's Version](https://www.pnas.org/doi/abs/10.1073/pnas.2210686119) The unprovoked Russian invasion has created considerable challenges for Ukrainian science. In this article, we discuss actions needed to support and rebuild Ukrainian science and educational systems. The proposed actions take into account past Ukrainian... - [ descriptionPublisher's Version](https://www.pnas.org/doi/abs/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](/publications/expanding-hdac-druggable-landscape-beyond-enzymatic-inhibition)”. BioRxiv. doi:10.1101/2022.12.07.519454 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](/publications/expanding-hdac-druggable-landscape-beyond-enzymatic-inhibition)”. BioRxiv. doi:10.1101/2022.12.07.519454 - add\_circle do\_not\_disturb\_on Abstract - [ descriptionPublisher's Version](https://www.biorxiv.org/content/early/2022/12/08/2022.12.07.519454) Enzymatic pockets such as those of histone deacetylases (HDACs) are among the most favored targets for drug development. However, enzymatic inhibitors often exhibit low selectivity and high toxicity due to the existence of multiple enzyme paralogs, each... - [ descriptionPublisher's Version](https://www.biorxiv.org/content/early/2022/12/08/2022.12.07.519454) ### 2021 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](/publications/biphenyl-inhibitor-eif4e-targeting-internal-binding-site-enables-design-cell)”. European Journal of Medicinal Chemistry, 219, Pp. 113435. doi:10.1016/j.ejmech.2021.113435 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](/publications/biphenyl-inhibitor-eif4e-targeting-internal-binding-site-enables-design-cell)”. European Journal of Medicinal Chemistry, 219, Pp. 113435. doi:10.1016/j.ejmech.2021.113435 - add\_circle do\_not\_disturb\_on Abstract - [ descriptionPublisher's Version](https://linkinghub.elsevier.com/retrieve/pii/S0223523421002841) Little research has been published on emotional responses evoked by completely new, innovative food products. The objectives of the present study were 1) to assess the emotional response to new products (fruit and vegetable smoothies in a drink pouch) in... - [ descriptionPublisher's Version](https://linkinghub.elsevier.com/retrieve/pii/S0223523421002841) 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](/publications/virtualflow-ants%E2%80%94ultra-large-virtual-screenings-artificial-intelligence-driven)”. International Journal of Molecular Sciences, 22, 11, Pp. 5807. doi:10.3390/ijms22115807 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](/publications/virtualflow-ants%E2%80%94ultra-large-virtual-screenings-artificial-intelligence-driven)”. International Journal of Molecular Sciences, 22, 11, Pp. 5807. doi:10.3390/ijms22115807 - add\_circle do\_not\_disturb\_on Abstract - [ descriptionPublisher's Version](https://www.mdpi.com/1422-0067/22/11/5807) The docking program PLANTS, which is based on ant colony optimization (ACO) algorithm, has many advanced features for molecular docking. Among them are multiple scoring functions, the possibility to model explicit displaceable water molecules, and the... - [ descriptionPublisher's Version](https://www.mdpi.com/1422-0067/22/11/5807) 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](/publications/multi-pronged-approach-targeting-sars-cov-2-proteins-using-ultra-large-virtual)”. IScience, 24, 2, Pp. 102021. doi:10.1016/j.isci.2020.102021 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](/publications/multi-pronged-approach-targeting-sars-cov-2-proteins-using-ultra-large-virtual)”. IScience, 24, 2, Pp. 102021. doi:10.1016/j.isci.2020.102021 - add\_circle do\_not\_disturb\_on Abstract - [ descriptionPublisher's Version](https://www.cell.com/iscience/fulltext/S2589-0042(20)31218-9?_returnURL=https%3A%2F%2Flinkinghub.elsevier.com%2Fretrieve%2Fpii%2FS2589004220312189%3Fshowall%3Dtrue) The unparalleled global effort to combat the continuing severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic over the last year has resulted in promising prophylactic measures. However, a need still exists for cheap, effective... - [ descriptionPublisher's Version](https://www.cell.com/iscience/fulltext/S2589-0042(20)31218-9?_returnURL=https%3A%2F%2Flinkinghub.elsevier.com%2Fretrieve%2Fpii%2FS2589004220312189%3Fshowall%3Dtrue) 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](/publications/cryo-em-structure-activated-gpcr%E2%80%93g-protein-complex-lipid-nanodiscs-0)”. Nature Structural & Molecular Biology. doi:10.1038/s41594-020-00554-6 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](/publications/cryo-em-structure-activated-gpcr%E2%80%93g-protein-complex-lipid-nanodiscs-0)”. Nature Structural & Molecular Biology. doi:10.1038/s41594-020-00554-6 - add\_circle do\_not\_disturb\_on Abstract - [ descriptionPublisher's Version](http://www.nature.com/articles/s41594-020-00554-6) G-protein-coupled receptors (GPCRs) are the largest superfamily of transmembrane proteins and the targets of over 30% of currently marketed pharmaceuticals. Although several structures have been solved for GPCR–G protein complexes, few are in a lipid... - [ descriptionPublisher's Version](http://www.nature.com/articles/s41594-020-00554-6) Konstantin Fackeldey, Christoph Gorgulla, and Marcus Weber. 2021. “[Neue Medikamente Dank Supercomputern](https://www.spektrum.de/magazin/arzneimittelentwicklung-neue-medikamente-dank-supercomputern/1924930)”. Spektrum Der Wissenschaft Konstantin Fackeldey, Christoph Gorgulla, and Marcus Weber. 2021. “[Neue Medikamente Dank Supercomputern](https://www.spektrum.de/magazin/arzneimittelentwicklung-neue-medikamente-dank-supercomputern/1924930)”. 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](/publications/interactome-and-structural-basis-targeting-human-t-cell-leukemia-virus-tax)”. BioRxiv, Pp. 2021.08.25.457680. doi:10.1101/2021.08.25.457680 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](/publications/interactome-and-structural-basis-targeting-human-t-cell-leukemia-virus-tax)”. BioRxiv, Pp. 2021.08.25.457680. doi:10.1101/2021.08.25.457680 - add\_circle do\_not\_disturb\_on Abstract - [ descriptionPublisher's Version](http://biorxiv.org/content/early/2021/08/25/2021.08.25.457680.abstract) Human T-cell leukemia virus type-1 (HTLV-1) is the first pathogenic retrovirus discovered in human. Although HTLV-1-induced diseases are well characterized and linked to the encoded Tax-1 protein, there is currently no strategy to target Tax-1 functions... - [ descriptionPublisher's Version](http://biorxiv.org/content/early/2021/08/25/2021.08.25.457680.abstract) - Previous page chevron\_left - [1](?page=0 "Current page") - [2](?page=1 "Go to page 2") - [ Next page chevron\_right ](?page=1 "Go to next page")