Zobrazeno 1 - 10
of 48
pro vyhledávání: '"Konstantin Fackeldey"'
Autor:
Christopher Secker, Konstantin Fackeldey, Marcus Weber, Sourav Ray, Christoph Gorgulla, Christof Schütte
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-14 (2023)
Abstract Opioids are essential pharmaceuticals due to their analgesic properties, however, lethal side effects, addiction, and opioid tolerance are extremely challenging. The development of novel molecules targeting the $$\mu$$ μ -opioid receptor (M
Externí odkaz:
https://doaj.org/article/2f2e637e46124f10bda45295a05767c3
Autor:
Nomenjanahary Alexia Raharinirina, Vikram Sunkara, Max von Kleist, Konstantin Fackeldey, Marcus Weber
Publikováno v:
PLoS ONE, Vol 19, Iss 5 (2024)
Externí odkaz:
https://doaj.org/article/326e23d453ed497db33e7e059a0bd41d
Publikováno v:
Biophysica, Vol 3, Iss 2, Pp 263-275 (2023)
In our previous studies, a new opioid (NFEPP) was developed to only selectively bind to the μ-opoid receptor (MOR) in inflamed tissue and thus avoid the severe side effects of fentanyl. We know that NFEPP has a reduced binding affinity to MOR in hea
Externí odkaz:
https://doaj.org/article/ead5259faca148e7aab3c0f1eef5a318
Publikováno v:
Algorithms, Vol 15, Iss 9, p 297 (2022)
This work addresses the problem of determining the number of components from sequential spectroscopic data analyzed by non-negative matrix factorization without separability assumption (SepFree NMF). These data are stored in a matrix M of dimension
Externí odkaz:
https://doaj.org/article/bc19c44a681e4a48ad1e5f57abef55c6
Autor:
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, Haribabu Arthanari
Publikováno v:
iScience, Vol 24, Iss 2, Pp 102021- (2021)
Summary: 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, effecti
Externí odkaz:
https://doaj.org/article/d7b4d74b88b34214a7c03352f3a44144
Autor:
Christoph Gorgulla, Süleyman Selim Çınaroğlu, Patrick D. Fischer, Konstantin Fackeldey, Gerhard Wagner, Haribabu Arthanari
Publikováno v:
International Journal of Molecular Sciences, Vol 22, Iss 11, p 5807 (2021)
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 th
Externí odkaz:
https://doaj.org/article/8a4f47c5241d42f8a8ed19d10f5d184b
Autor:
Karsten Andrae, Stefan Merkel, Vedat Durmaz, Konstantin Fackeldey, Robert Köppen, Marcus Weber, Matthias Koch
Publikováno v:
Computation, Vol 2, Iss 3, Pp 102-111 (2014)
Ergopeptides, like ergocornine and a-ergocryptine, exist in an S- and in an R-configuration. Kinetic experiments imply that certain configurations are preferred depending on the solvent. The experimental methods are explained in this article. Further
Externí odkaz:
https://doaj.org/article/0df4984b10974c7289739fe11f0d09ec
Autor:
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
Early-stage drug discovery has been limited by initial hit identification and lead optimization and their associated costs (1). Ultra-large virtual screens (ULVSs), which involve the virtual evaluation of massive numbers of molecules to engage a macr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ca5a8fe819decf96a9472c96b44e22f
https://doi.org/10.1101/2023.04.25.537981
https://doi.org/10.1101/2023.04.25.537981
Autor:
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 A. Antonopoulos, Nikolaos E. Epitropakis, Agamemnon K. Krasoulis, Vassilis P. Pitsikalis, Stavros T. 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
The COVID-19 pandemic continues to pose a substantial threat to human lives and is likely to do so for years to come. Despite the availability of vaccines, searching for efficient small-molecule drugs that are widely available, including in low- and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::28010b1a0350f378ef0dcc633e87f6e1
https://doi.org/10.26434/chemrxiv-2023-1d5w8
https://doi.org/10.26434/chemrxiv-2023-1d5w8
Docking is a fundamental problem in computational biology that seeks to predict a ligand's binding mode and affinity to a target protein. The accurate prediction of protein-ligand interactions is crucial for drug discovery and design. However, the la
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::380f8b836131c30b507e7646ad1e2fac
https://doi.org/10.21203/rs.3.rs-2747350/v1
https://doi.org/10.21203/rs.3.rs-2747350/v1