Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Reed M. Stein"'
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
Autor:
John J. Irwin, Stefan Gahbauer, Brian K. Shoichet, Elissa A Fink, Andreas Luttens, Chase M Webb, Jens Carlsson, Trent E. Balius, Reed M. Stein, Jiankun Lyu, Brian J. Bender
Publikováno v:
Nature protocols, vol 16, iss 10
Nature Protocols
Nat Protoc
Nature Protocols
Nat Protoc
Structure-based docking screens of large compound libraries have become common in early drug and probe discovery. As computer efficiency has improved and compound libraries have grown, the ability to screen hundreds of millions, and even billions, of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46a64d6d4f3dbd3694374d6452f510ec
https://escholarship.org/uc/item/9hs932s0
https://escholarship.org/uc/item/9hs932s0
Autor:
Khanh G. Tang, Trent E. Balius, Ying Yang, Jennifer J. Young, Jiankun Lyu, John J. Irwin, Reed M. Stein, Matthew J. O’Meara, Brian K. Shoichet
Publikováno v:
Journal of chemical information and modeling, vol 61, iss 2
J Chem Inf Model
J Chem Inf Model
Enrichment of ligands versus property-matched decoys is widely used to test and optimize docking library screens. However, the unconstrained optimization of enrichment alone can mislead, leading to false confidence in prospective performance. This ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e386e3f1391c01fbf66ace50f36a2b7
https://escholarship.org/uc/item/7r785814
https://escholarship.org/uc/item/7r785814
Autor:
Brian J. Bender, Stefan Gahbauer, Andreas Luttens, Jiankun Lyu, Chase M. Webb, Reed M. Stein, Elissa A. Fink, Trent E. Balius, Jens Carlsson, John J. Irwin, Brian K. Shoichet
Publikováno v:
Nature Protocols. 17:177-177
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b86560bfaa1ca5b3d20a03464f500007
https://doi.org/10.1038/s41596-021-00650-x
https://doi.org/10.1038/s41596-021-00650-x
Autor:
Hye Jin Kang, Terry P. Kenakin, Vadim Cherezov, Anthony Jones, Brian K. Shoichet, Linda C. Johansson, Reed M. Stein, John D. McCorvy, Benjamin Stauch, Bryan L. Roth, Samuel T. Slocum, Xi Ping Huang, Margarita L. Dubocovich, Grant C. Glatfelter, Yurii S. Moroz, John J. Irwin, Tao Che, Olena Savych
Publikováno v:
Nature. 579(7800)
The neuromodulator melatonin synchronizes circadian rhythms and related physiological functions through the actions of two G-protein-coupled receptors: MT1 and MT2. Circadian release of melatonin at night from the pineal gland activates melatonin rec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3fbf730c7804af55ae6f97262b16f0b
https://pubmed.ncbi.nlm.nih.gov/32340753
https://pubmed.ncbi.nlm.nih.gov/32340753
Autor:
Grant C. Glatfelter, Margarita L. Dubocovich, Brian K. Shoichet, Bryan L. Roth, Reed M. Stein, Anthony Jones, Hye Jin Kang, John J. Irwin
Publikováno v:
The FASEB Journal. 34:1-1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0d179b64536a344726f278ae7f837165
https://doi.org/10.1096/fasebj.2020.34.s1.04127
https://doi.org/10.1096/fasebj.2020.34.s1.04127
Autor:
Marcus Fischer, Michael K. Gilson, Brian K. Shoichet, Reed M. Stein, Crystal N. Nguyen, Anthony Cruz, Trent E. Balius, Tom Kurtzman, Thomas B. Adler
Publikováno v:
Proceedings of the National Academy of Sciences. 114
Binding-site water is often displaced upon ligand recognition, but is commonly neglected in structure-based ligand discovery. Inhomogeneous solvation theory (IST) has become popular for treating this effect, but it has not been tested in controlled e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84945dd8e6e5e9a2d3fea3c533ebc569
https://doi.org/10.1073/pnas.1703287114
https://doi.org/10.1073/pnas.1703287114