screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations
Gutkin, Evgeny, Gusev, Filipp, Gentile, Francesco, Ban, Fuqiang, Koby, S. Benjamin, Narangoda, Chamali, Isayev, Olexandr, Cherkasov, Artem, Kurnikova, Maria G
Published in Chemical science (Cambridge) (12.06.2024)
Published in Chemical science (Cambridge) (12.06.2024)
Get full text
Journal Article
In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations
Gutkin, Evgeny, Gusev, Filipp, Gentile, Francesco, Ban, Fuqiang, Koby, S. Benjamin, Narangoda, Chamali, Isayev, Olexandr, Cherkasov, Artem, Kurnikova, Maria G.
Published in Chemical science (Cambridge) (2024)
Published in Chemical science (Cambridge) (2024)
Get full text
Journal Article
High-throughput binding free energy simulations: Applications in drug discovery
Koby, S. Benjamin, Gutkin, Evgeny, Gusev, Filipp, Narangoda, Chamali M., Isayev, Olexandr, Kurnikova, Maria G.
Published in Biophysical journal (10.02.2023)
Published in Biophysical journal (10.02.2023)
Get full text
Journal Article
A community effort in SARS‐CoV‐2 drug discovery
Schimunek, Johannes, Noé, Frank, Olsson, Simon, Raich, Lluís, Winter, Robin, Kurnikova, Maria G., Narangoda, Chamali H., Zubatyuk, Roman, Bosko, Ivan P., Furs, Konstantin V., Karpenko, Anna D., Kornoushenko, Yury V., Shuldau, Mikita, Yushkevich, Artsemi, Benabderrahmane, Mohammed B., Bousquet‐Melou, Patrick, Bureau, Ronan, Charton, Beatrice, Cirou, Bertrand C., Gil, Gérard, Allen, William J., Sirimulla, Suman, Antonopoulos, Nick, Epitropakis, Nikolaos, Krasoulis, Agamemnon, Theodorakis, Stavros, Medvedev, Alexander, Popov, Petr, Zaretckii, Mark, Halmich, Christina, Hochreiter, Sepp, Widrich, Michael, Kumar, Ashutosh, Jain, Moksh J., Korablyov, Maksym, Liu, Cheng‐Hao, Glaab, Enrico, Kaiser, Florian, Schroeder, Michael, Pugliese, Luisa, Athanasiou, Christina, Beccari, Andrea, Carloni, Paolo, Gianquinto, Eleonora, Goßen, Jonas, Joseph, Benjamin P., Kokh, Daria B., Kovachka, Sandra, Manelfi, Candida, Musiani, Francesco, Paiardi, Giulia, Rossetti, Giulia, Spyrakis, Francesca, Tsengenes, Alexandros, Copeland, Conner, Gaiser, Jeremiah, Roy, Amitava, Venkatraman, Vishwesh, Blaschitz, Klara, Cespugli, Marco, Durmaz, Vedat, Fischer, Patrick D., Gorgulla, Christoph, Gruber, Karl, Hetmann, Michael, Kinney, Jamie E., Padmanabha Das, Krishna M., Pandita, Shreya, Singh, Amit, Steinkellner, Georg, Tesseyre, Guilhem, Wagner, Gerhard, Wang, Zi‐Fu, Yust, Ryan J., Druzhilovskiy, Dmitry S., Filimonov, Dmitry A., Pogodin, Pavel V., Poroikov, Vladimir, Rudik, Anastassia V., Stolbov, Leonid A., De Rosa, Maria, De Simone, Giada, Gulotta, Maria R., Perricone, Ugo, Casini, Arturo, Embree, Amanda, Voigt, Christopher A., Chen, Kuang‐Yu, Jacob, Yves, Krischuns, Tim, Lafaye, Pierre, Rodríguez, M. Luis, White, Kris M., Fearon, Daren, Von Delft, Frank, Falsafi, Babak, Ford, Bryan, García‐Sastre, Adolfo, Naffakh, Nadia, Klambauer, Günter
Published in Molecular informatics (01.01.2024)
Published in Molecular informatics (01.01.2024)
Get full text
Journal Article