Zobrazeno 1 - 10
of 118
pro vyhledávání: '"John J, Irwin"'
Autor:
Corentin Bedart, Grace Shimokura, Frederick G. West, Tabitha E. Wood, Robert A. Batey, John J. Irwin, Matthieu Schapira
Publikováno v:
Scientific Data, Vol 11, Iss 1, Pp 1-13 (2024)
Abstract Computationally screening chemical libraries to discover molecules with desired properties is a common technique used in early-stage drug discovery. Recent progress in the field now enables the efficient exploration of billions of molecules
Externí odkaz:
https://doaj.org/article/b624ee73a7a94805b65486ee4eb98585
Autor:
Stefan Gahbauer, Chelsea DeLeon, Joao M. Braz, Veronica Craik, Hye Jin Kang, Xiaobo Wan, Xi-Ping Huang, Christian B. Billesbølle, Yongfeng Liu, Tao Che, Ishan Deshpande, Madison Jewell, Elissa A. Fink, Ivan S. Kondratov, Yurii S. Moroz, John J. Irwin, Allan I. Basbaum, Bryan L. Roth, Brian K. Shoichet
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-12 (2023)
Abstract The lipid prostaglandin E2 (PGE2) mediates inflammatory pain by activating G protein-coupled receptors, including the prostaglandin E2 receptor 4 (EP4R). Nonsteroidal anti-inflammatory drugs (NSAIDs) reduce nociception by inhibiting prostagl
Externí odkaz:
https://doaj.org/article/5afef5b1703241589164379113e645d4
Autor:
Benjamin I. Tingle, Khanh G. Tang, Mar Castanon, John J. Gutierrez, Munkhzul Khurelbaatar, Chinzorig Dandarchuluun, Yurii S. Moroz, John J. Irwin
Publikováno v:
Journal of chemical information and modeling, vol 63, iss 4
Purchasable chemical space has grown rapidly into the tens of billions of molecules, providing unprecedented opportunities for ligand discovery but straining the tools that might exploit these molecules at scale. We have therefore developed ZINC-22,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3f32583cef016d6b94cf5163ef8ba5a2
https://doi.org/10.1021/acs.jcim.2c01253
https://doi.org/10.1021/acs.jcim.2c01253
Autor:
Anat Levit Kaplan, Danielle N. Confair, Kuglae Kim, Ximena Barros-Álvarez, Ramona M. Rodriguiz, Ying Yang, Oh Sang Kweon, Tao Che, John D. McCorvy, David N. Kamber, James P. Phelan, Luan Carvalho Martins, Vladimir M. Pogorelov, Jeffrey F. DiBerto, Samuel T. Slocum, Xi-Ping Huang, Jain Manish Kumar, Michael J. Robertson, Ouliana Panova, Alpay B. Seven, Autumn Q. Wetsel, William C. Wetsel, John J. Irwin, Georgios Skiniotis, Brian K. Shoichet, Bryan L. Roth, Jonathan A. Ellman
Publikováno v:
Nature. 610:582-591
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::baa77bd0c4ea2800539996a89d21473e
https://doi.org/10.1038/s41586-022-05258-z
https://doi.org/10.1038/s41586-022-05258-z
Autor:
Isha Singh, Anubha Seth, Christian B. Billesbølle, Joao Braz, Ramona M. Rodriguiz, Kasturi Roy, Bethlehem Bekele, Veronica Craik, Xi-Ping Huang, Danila Boytsov, Vladimir M. Pogorelov, Parnian Lak, Henry O’Donnell, Walter Sandtner, John J. Irwin, Bryan L. Roth, Allan I. Basbaum, William C. Wetsel, Aashish Manglik, Brian K. Shoichet, Gary Rudnick
Publikováno v:
Cell, vol 186, iss 10
The serotonin transporter (SERT) removes synaptic serotonin and is the target of anti-depressant drugs. SERT adopts three conformations: outward-open, occluded, and inward-open. All known inhibitors target the outward-open state except ibogaine, whic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d58613557bb5172a1708dafaffcd158
https://escholarship.org/uc/item/5cg0t59n
https://escholarship.org/uc/item/5cg0t59n
Autor:
Benjamin I. Tingle, John J. Irwin
Publikováno v:
Journal of chemical information and modeling, vol 63, iss 9
Molecular docking is a pragmatic approach to exploit protein structures for new ligand discovery, but the growing size of available chemical space is increasingly challenging to screen on in-house computer clusters. We have therefore developed AWS-DO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a70bf73ae16427b74b4768f4095ca03
https://escholarship.org/uc/item/2223q35s
https://escholarship.org/uc/item/2223q35s
Autor:
Tia A. Tummino, Christos Iliopoulos-Tsoutsouvas, Joao M. Braz, Evan S. O’Brien, Reed M. Stein, Veronica Craik, Ngan K. Tran, Suthakar Ganapathy, Yuki Shiimura, Fei Tong, Thanh C. Ho, Dmytro S. Radchenko, Yurii S. Moroz, Fangyu Liu, Sian Rodriguez Rosado, Karnika Bhardwaj, Jorge Benitez, Yongfeng Liu, Herthana Kandasamy, Claire Normand, Meriem Semache, Laurent Sabbagh, Isabella Glenn, John J. Irwin, Kaavya Krishna Kumar, Alexandros Makriyannis, Allan I. Basbaum, Brian K. Shoichet
Docking tangible virtual libraries can reveal unexpected chemotypes that complement the structures of biological targets. Seeking new agonists for the cannabinoid-1 receptor (CB1R), we docked 74 million tangible molecules, prioritizing 46 high rankin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f866fdd249e0ce3cd2d9772403b5cafc
https://doi.org/10.1101/2023.02.27.530254
https://doi.org/10.1101/2023.02.27.530254
Publikováno v:
Nature Chemical Biology.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b6e92c3e7a0b7837486db8d6fde564c6
https://doi.org/10.1038/s41589-022-01234-w
https://doi.org/10.1038/s41589-022-01234-w
Autor:
Isha Singh, Fengling Li, Elissa Fink, Irene Chau, Alice Li, Annía Rodriguez-Hernández, Isabella Glenn, Francisco J. Zapatero-Belinchón, Mario Rodriguez, Kanchan Devkota, Zhijie Deng, Kris White, Xiaobo Wan, Nataliya A. Tolmachova, Yurii S. Moroz, H. Ümit Kaniskan, Melanie Ott, Adolfo Gastía-Sastre, Jian Jin, Danica Galonić Fujimori, John J. Irwin, Masoud Vedadi, Brian K. Shoichet
An under-explored target for SARS-CoV-2 is non-structural protein 14 (Nsp14), a crucial enzyme for viral replication that catalyzes the methylation ofN7-guanosine of the viral RNA at 5′-end; this enables the virus to evade the host immune response
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fd333c8b593e763c3c9b754e922e14bc
https://doi.org/10.1101/2023.01.12.523677
https://doi.org/10.1101/2023.01.12.523677
Autor:
Stefan Gahbauer, Galen J. Correy, Marion Schuller, Matteo P. Ferla, Yagmur Umay Doruk, Moira Rachman, Taiasean Wu, Morgan Diolaiti, Siyi Wang, R. Jeffrey Neitz, Daren Fearon, Dmytro Radchenko, Yurii Moroz, John J. Irwin, Adam R. Renslo, Jenny C. Taylor, Jason E. Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K. Shoichet, James S. Fraser
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America, vol 120, iss 2
The nonstructural protein 3 (NSP3) of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) contains a conserved macrodomain enzyme (Mac1) that is critical for pathogenesis and lethality. While small molecule inhibitors of Mac1 have great
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::991faf3ec537a19849a09bb30d7edb38
https://pubmed.ncbi.nlm.nih.gov/36598939
https://pubmed.ncbi.nlm.nih.gov/36598939