Search Results - "Gutkin, Evgeny"

Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling by Gusev, Filipp, Gutkin, Evgeny, Kurnikova, Maria G., Isayev, Olexandr

“…In silico identification of potent protein inhibitors commonly requires prediction of a ligand binding free energy (BFE). Thermodynamics integration (TI) based…”
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screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations by Gutkin, Evgeny, Gusev, Filipp, Gentile, Francesco, Ban, Fuqiang, Koby, S. Benjamin, Narangoda, Chamali, Isayev, Olexandr, Cherkasov, Artem, Kurnikova, Maria G

“…The Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenge series is focused on identifying small molecule inhibitors of protein…”
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In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations by Gutkin, Evgeny, Gusev, Filipp, Gentile, Francesco, Ban, Fuqiang, Koby, S Benjamin, Narangoda, Chamali, Isayev, Olexandr, Cherkasov, Artem, Kurnikova, Maria G

“…The Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenge series is focused on identifying small molecule inhibitors of protein…”
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High-throughput binding free energy simulations: Applications in drug discovery by Koby, S. Benjamin, Gutkin, Evgeny, Gusev, Filipp, Narangoda, Chamali M., Isayev, Olexandr, Kurnikova, Maria G.

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CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein by Li, Fengling, Ackloo, Suzanne, Arrowsmith, Cheryl H., Ban, Fuqiang, Barden, Christopher J., Beck, Hartmut, Beránek, Jan, Berenger, Francois, Bolotokova, Albina, Bret, Guillaume, Breznik, Marko, Carosati, Emanuele, Chau, Irene, Chen, Yu, Cherkasov, Artem, Corte, Dennis Della, Denzinger, Katrin, Dong, Aiping, Draga, Sorin, Dunn, Ian, Edfeldt, Kristina, Edwards, Aled, Eguida, Merveille, Eisenhuth, Paul, Friedrich, Lukas, Fuerll, Alexander, Gardiner, Spencer S, Gentile, Francesco, Ghiabi, Pegah, Gibson, Elisa, Glavatskikh, Marta, Gorgulla, Christoph, Guenther, Judith, Gunnarsson, Anders, Gusev, Filipp, Gutkin, Evgeny, Halabelian, Levon, Harding, Rachel J., Hillisch, Alexander, Hoffer, Laurent, Hogner, Anders, Houliston, Scott, Irwin, John J, Isayev, Olexandr, Ivanova, Aleksandra, Jacquemard, Celien, Jarrett, Austin J, Jensen, Jan H., Kireev, Dmitri, Kleber, Julian, Koby, S. Benjamin, Koes, David, Kumar, Ashutosh, Kurnikova, Maria G., Kutlushina, Alina, Lessel, Uta, Liessmann, Fabian, Liu, Sijie, Lu, Wei, Meiler, Jens, Mettu, Akhila, Minibaeva, Guzel, Moretti, Rocco, Morris, Connor J, Narangoda, Chamali, Noonan, Theresa, Obendorf, Leon, Pach, Szymon, Pandit, Amit, Perveen, Sumera, Poda, Gennady, Polishchuk, Pavel, Puls, Kristina, Pütter, Vera, Rognan, Didier, Roskams-Edris, Dylan, Schindler, Christina, Sindt, François, Spiwok, Vojtěch, Steinmann, Casper, Stevens, Rick L., Talagayev, Valerij, Tingey, Damon, Vu, Oanh, Walters, W. Patrick, Wang, Xiaowen, Wang, Zhenyu, Wolber, Gerhard, Wolf, Clemens Alexander, Wortmann, Lars, Zeng, Hong, Zepeda, Carlos A., Zhang, Kam Y. J., Zhang, Jixian, Zheng, Shuangjia, Schapira, Matthieu

“…The CACHE challenges are a series of prospective benchmarking exercises to evaluate progress in the field of computational hit-finding. Here we report the…”
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A community effort in SARS‐CoV‐2 drug discovery by 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

“…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,…”
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