Generating Multibillion Chemical Space of Readily Accessible Screening Compounds

por Grygorenko, Oleksandr O., Radchenko, Dmytro S., Dziuba, Igor, Chuprina, Alexander, Gubina, Kateryna E., Moroz, Yurii S.
Publicado 2020

Generating Multibillion Chemical Space of Readily Accessible Screening Compounds

por Grygorenko, Oleksandr O., Radchenko, Dmytro S., Dziuba, Igor, Chuprina, Alexander, Gubina, Kateryna E., Moroz, Yurii S.
Publicado 2020

Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds

por Korshunova, Maria, Huang, Niles, Capuzzi, Stephen, Radchenko, Dmytro S., Savych, Olena, Moroz, Yuriy S., Wells, Carrow I., Willson, Timothy M., Tropsha, Alexander, Isayev, Olexandr
Publicado 2022

Supreme activity of gramicidin S against resistant, persistent and biofilm cells of staphylococci and enterococci

por Berditsch, Marina, Afonin, Sergii, Reuster, Jennifer, Lux, Hannah, Schkolin, Kristina, Babii, Oleg, Radchenko, Dmytro S., Abdullah, Issah, William, Nicola, Middel, Volker, Strähle, Uwe, Nelson, Andrew, Valko, Klara, Ulrich, Anne S.
Publicado 2019

An open-source drug discovery platform enables ultra-large virtual screens

por Gorgulla, Christoph, Boeszoermenyi, Andras, Wang, Zi-Fu, Fischer, Patrick D., Coote, Paul, Das, Krishna M. Padmanabha, Malets, Yehor S., Radchenko, Dmytro S., Moroz, Yurii S., Scott, David A., Fackeldey, Konstantin, Hoffmann, Moritz, Iavniuk, Iryna, Wagner, Gerhard, Arthanari, Haribabu
Publicado 2020

Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 Macrodomain of SARS-CoV-2

por Gahbauer, Stefan, Correy, Galen J., Schuller, Marion, Ferla, Matteo P., Doruk, Yagmur Umay, Rachman, Moira, Wu, Taiasean, Diolaiti, Morgan, Wang, Siyi, Neitz, R. Jeffrey, Fearon, Daren, Radchenko, Dmytro, Moroz, Yurii, Irwin, John J., Renslo, Adam R., Taylor, Jenny C., Gestwicki, Jason E., von Delft, Frank, Ashworth, Alan, Ahel, Ivan, Shoichet, Brian K., Fraser, James S.
Publicado 2022

Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2

por Gahbauer, Stefan, Correy, Galen J., Schuller, Marion, Ferla, Matteo P., Doruk, Yagmur Umay, Rachman, Moira, Wu, Taiasean, Diolaiti, Morgan, Wang, Siyi, Neitz, R. Jeffrey, Fearon, Daren, Radchenko, Dmytro S., Moroz, Yurii S., Irwin, John J., Renslo, Adam R., Taylor, Jenny C., Gestwicki, Jason E., von Delft, Frank, Ashworth, Alan, Ahel, Ivan, Shoichet, Brian K., Fraser, James S.
Publicado 2023

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening

por Gorgulla, Christoph, Padmanabha Das, Krishna M., Leigh, Kendra E., Cespugli, Marco, Fischer, Patrick D., Wang, Zi-Fu, Tesseyre, Guilhem, Pandita, Shreya, Shnapir, Alec, Calderaio, Anthony, Gechev, Minko, Rose, Alexander, Lewis, Noam, Hutcheson, Colin, Yaffe, Erez, Luxenburg, Roni, Herce, Henry D., Durmaz, Vedat, Halazonetis, Thanos D., Fackeldey, Konstantin, Patten, Justin J., Chuprina, Alexander, Dziuba, Igor, Plekhova, Alla, Moroz, Yurii, Radchenko, Dmytro, Tarkhanova, Olga, Yavnyuk, Irina, Gruber, Christian, Yust, Ryan, Payne, Dave, Näär, Anders M., Namchuk, Mark N., Davey, Robert A., Wagner, Gerhard, Kinney, Jamie, Arthanari, Haribabu
Publicado 2020

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening

por Gorgulla, Christoph, Padmanabha Das, Krishna M., Leigh, Kendra E., Cespugli, Marco, Fischer, Patrick D., Wang, Zi-Fu, Tesseyre, Guilhem, Pandita, Shreya, Shnapir, Alec, Calderaio, Anthony, Gechev, Minko, Rose, Alexander, Lewis, Noam, Hutcheson, Colin, Yaffe, Erez, Luxenburg, Roni, Herce, Henry D., Durmaz, Vedat, Halazonetis, Thanos D., Fackeldey, Konstantin, Patten, J.J., Chuprina, Alexander, Dziuba, Igor, Plekhova, Alla, Moroz, Yurii, Radchenko, Dmytro, Tarkhanova, Olga, Yavnyuk, Irina, Gruber, Christian, Yust, Ryan, Payne, Dave, Näär, Anders M., Namchuk, Mark N., Davey, Robert A., Wagner, Gerhard, Kinney, Jamie, Arthanari, Haribabu
Publicado 2021