Accounting of Receptor Flexibility in Ultra-Large Virtual Screens with VirtualFlow Using a Grey Wolf Optimization Method

por Gorgulla, Christoph, Fackeldey, Konstantin, Wagner, Gerhard, Arthanari, Haribabu
Publicado 2020

Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists

por Secker, Christopher, Fackeldey, Konstantin, Weber, Marcus, Ray, Sourav, Gorgulla, Christoph, Schütte, Christof
Publicado 2023

VirtualFlow Ants—Ultra-Large Virtual Screenings with Artificial Intelligence Driven Docking Algorithm Based on Ant Colony Optimization

por Gorgulla, Christoph, Çınaroğlu, Süleyman Selim, Fischer, Patrick D., Fackeldey, Konstantin, Wagner, Gerhard, Arthanari, Haribabu
Publicado 2021

Challenges for chemistry in Ukraine after the war: Ukrainian science requires rebuilding and support

por Kondratov, Ivan S., Moroz, Yurii S., Gorgulla, Christoph, Grygorenko, Oleksandr O., Komarov, Igor V., Wagner, Gerhard, Tolmachev, Andrey A.
Publicado 2022

A systematic approach to identify host targets and rapidly deliver broad-spectrum antivirals

por Olivet, Julien, Maseko, Sibusiso B., Volkov, Alexander N., Salehi-Ashtiani, Kourosh, Das, Kalyan, Calderwood, Michael A., Twizere, Jean-Claude, Gorgulla, Christoph
Publicado 2022

Non-covalent SARS-CoV-2 M(pro) inhibitors developed from in silico screen hits

por Rossetti, Giacomo G., Ossorio, Marianna A., Rempel, Stephan, Kratzel, Annika, Dionellis, Vasilis S., Barriot, Samia, Tropia, Laurence, Gorgulla, Christoph, Arthanari, Haribabu, Thiel, Volker, Mohr, Peter, Gamboni, Remo, Halazonetis, Thanos D.
Publicado 2022

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

A small molecule exerts selective antiviral activity by targeting the human cytomegalovirus nuclear egress complex

por Chen, Han, Lye, Ming F., Gorgulla, Christoph, Ficarro, Scott B., Cuny, Gregory D., Scott, David A., Wu, Fan, Rothlauf, Paul W., Wang, Xiaoou, Fernandez, Rosio, Pesola, Jean M., Draga, Sorin, Marto, Jarrod A., Hogle, James M., Arthanari, Haribabu, Coen, Donald M.
Publicado 2023

Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors

por Nigam, AkshatKumar, Hurley, Matthew F. D., Li, Fengling, Konkoǐová, Eva, Klíma, Martin, Trylčová, Jana, Pollice, Robert, Çinaroǧlu, Süleyman Selim, Levin-Konigsberg, Roni, Handjaya, Jasemine, Schapira, Matthieu, Chau, Irene, Perveen, Sumera, Ng, Ho-Leung, Ümit Kaniskan, H., Han, Yulin, Singh, Sukrit, Gorgulla, Christoph, Kundaje, Anshul, Jin, Jian, Voelz, Vincent A., Weber, Jan, Nencka, Radim, Boura, Evzen, Vedadi, Masoud, Aspuru-Guzik, Alán
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