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2024
A community effort in SARS-CoV-2 drug discovery Molecular Informatics, 43(1), p. e202300262, 2024 Johannes Schimunek, Philipp Seidl, Katarina Elez, Tim Hempel, Tuan Le, Frank Noé, Simon Olsson, Lluís Raich, Robin Winter, Hatice Gokcan, Filipp Gusev, Evgeny M. Gutkin, Olexandr Isayev, Maria G. Kurnikova, Chamali H. Narangoda, Roman Zubatyuk, Ivan P. Bosko, Konstantin V. Furs, Anna D. Karpenko, Yury V. Kornoushenko, Mikita Shuldau, Artsemi Yushkevich, Mohammed B. Benabderrahmane, Patrick Bousquet-Melou, Ronan Bureau, Beatrice Charton, Bertrand C. Cirou, Gérard Gil, William J. Allen, Suman Sirimulla, Stanley Watowich, Nick Antonopoulos, Nikolaos Epitropakis, Agamemnon Krasoulis, Vassilis Itsikalis, Stavros Theodorakis, Igor Kozlovskii, Anton Maliutin, Alexander Medvedev, Petr Popov, Mark Zaretckii, Hamid Eghbal-Zadeh, Christina Halmich, Sepp Hochreiter, Andreas Mayr, Peter Ruch, Michael Widrich, Francois Berenger, Ashutosh Kumar, Yoshihiro Yamanishi, Kam Y. J. Zhang, Emmanuel Bengio, Yoshua Bengio, Moksh J. Jain, Maksym Korablyov, Cheng-Hao Liu, Gilles Marcou, Enrico Glaab, Kelly Barnsley, Suhasini M. Iyengar, Mary Jo Ondrechen, V. Joachim Haupt, Florian Kaiser, Michael Schroeder, Luisa Pugliese, Simone Albani, Christina Athanasiou, Andrea Beccari, Paolo Carloni, Giulia D’Arrigo, Eleonora Gianquinto, Jonas Goßen, Anton Hanke, Benjamin P. Joseph, Daria B. Kokh, Sandra Kovachka, Candida Manelfi, Goutam Mukherjee, Abraham Muñiz-Chicharro, Francesco Musiani, Ariane Nunes-Alves, Giulia Paiardi, Giulia Rossetti, S. Kashif Sadiq, Francesca Spyrakis, Carmine Talarico, Alexandros Tsengenes, Rebecca C. Wade, Conner Copeland, Jeremiah Gaiser, Daniel R. Olson, Amitava Roy, Vishwesh Venkatraman, Travis J. Wheeler, Haribabu Arthanari, Klara Blaschitz, Marco Cespugli, Vedat Durmaz, Konstantin Fackeldey, Patrick D. Fischer, Christoph Gorgulla, Christian Gruber, Karl Gruber, Michael Hetmann, Jamie E. Kinney, Krishna M. Padmanabha Das, Shreya Pandita, Amit Singh, Georg Steinkellner, Guilhem Tesseyre, Gerhard Wagner, Zi-Fu Wang, Ryan J. Yust, Dmitry S. Druzhilovskiy, Dmitry A. Filimonov, Pavel V. Pogodin, Vladimir Poroikov, Anastassia V. Rudik, Leonid A. Stolbov, Alexander V. Veselovsky, Maria De Rosa, Giada De Simone, Maria R. Gulotta, Jessica Lombino, Nedra Mekni, Ugo Perricone, Arturo Casini, Amanda Embree, D. Benjamin Gordon, David Lei, Katelin Pratt, Christopher A. Voigt, Kuang-Yu Chen, Yves Jacob, Tim Krischuns, Pierre Lafaye, Agnès Zettor, M. Luis Rodríguez, Kris M. White, Daren Fearon, Frank Von Delft, Martin A. Walsh, Dragos Horvath, Charles L. Brooks III, Babak Falsafi, Bryan Ford, Adolfo García-Sastre, Sang Yup Lee, Nadia Naffakh, Alexandre Varnek, Günter Klambauer, Thomas M. Hermans BibTeX
DOI
Gorgulla, Christoph, Dr.
2023
Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists Journal of Cheminformatics, Vol.15, 2023 Christopher Secker, Konstantin Fackeldey, Marcus Weber, Sourav Ray, Christoph Gorgulla, Christof Schütte BibTeX
DOI
Gorgulla, Christoph, Dr.
Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists (Dataset) 2023 Christopher Secker BibTeX
DOI
URN
Gorgulla, Christoph, Dr.
VirtualFlow 2.0 - The Next Generation Drug Discovery Platform Enabling Adaptive Screens of 69 Billion Molecules bioRxiv, 2023 (preprint available as ) Christoph Gorgulla, AkshatKumar Nigam, Matt Koop, Süleyman Selim Çınaroğlu, Christopher Secker, Mohammad Haddadnia, Abhishek Kumar, Yehor Malets, Alexander Hasson, Minkai Li, Ming Tang, Roni Levin-Konigsberg, Dmitry Radchenko, Aditya Kumar, Minko Gehev, Pierre-Yves Aquilanti, Henry Gabb, Amr Alhossary, Gerhard Wagner, Alán Aspuru-Guzik, Yurii S. Moroz, Konstantin Fackeldey, Haribabu Arthanari BibTeX
DOI
Gorgulla, Christoph, Dr.
2022
Emerging frontiers in virtual drug discovery: From quantum mechanical methods to deep learning approaches Current Opinion in Chemical Biology, Vol.69, pp. 102156-102156-12, 2022 Christoph Gorgulla, Abhilash Jayaraj, Konstantin Fackeldey, Haribabu Arthanari BibTeX
DOI
Gorgulla, Christoph, Dr.
2021
Neue Medikamente dank Supercomputern Spektrum der Wissenschaft, pp. 40-46, 2021 Konstantin Fackeldey, Christoph Gorgulla, Marcus Weber BibTeX
Gorgulla, Christoph, Dr.