Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Jeff, Blaney"'
Autor:
Jeff Blaney, Andrew M. Davis
Publikováno v:
The Handbook of Medicinal Chemistry ISBN: 9781788018982
Structure-based design is an essential part of medicinal chemistry. The availability of experimental structures for many drug discovery targets and improvements in molecular modeling software makes it practical for medicinal chemists to do their own
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4f9f186dad2cfb26e7a15d1feb768d29
https://doi.org/10.1039/9781788018982-00137
https://doi.org/10.1039/9781788018982-00137
Autor:
Matthias Zentgraf, Elizabeth Krutoholow, Thomas S. Rush, Chris Luebkemann, Kimito Funatsu, Gisbert Schneider, Jeff Blaney, Alleyn T. Plowright, Norman Sieroka, John Edward Hill, Petra Schneider, Jennifer Listgarten, José S. Duca, Robert Alan Goodnow, Johanna M. Jansen, Jasmin Fisher, Matthias Kohler, W. Patrick Walters
Publikováno v:
Nature Reviews Drug Discovery. 19:353-364
Artificial intelligence (AI) tools are increasingly being applied in drug discovery. While some protagonists point to vast opportunities potentially offered by such tools, others remain sceptical, waiting for a clear impact to be shown in drug discov
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::53001ef1a373cf62d629543029f92869
https://doi.org/10.1038/s41573-019-0050-3
https://doi.org/10.1038/s41573-019-0050-3
Autor:
Petra, Schneider, W Patrick, Walters, Alleyn T, Plowright, Norman, Sieroka, Jennifer, Listgarten, Robert A, Goodnow, Jasmin, Fisher, Johanna M, Jansen, José S, Duca, Thomas S, Rush, Matthias, Zentgraf, John Edward, Hill, Elizabeth, Krutoholow, Matthias, Kohler, Jeff, Blaney, Kimito, Funatsu, Chris, Luebkemann, Gisbert, Schneider
Publikováno v:
Nature reviews. Drug discovery. 19(5)
Artificial intelligence (AI) tools are increasingly being applied in drug discovery. While some protagonists point to vast opportunities potentially offered by such tools, others remain sceptical, waiting for a clear impact to be shown in drug discov
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::3b4340fe33dcb827c37bc8bd01eead2f
https://pubmed.ncbi.nlm.nih.gov/31801986
https://pubmed.ncbi.nlm.nih.gov/31801986
Publikováno v:
Journal of Computer-Aided Molecular Design. 31:287-291
Computational chemistry/informatics scientists and software engineers in Genentech Small Molecule Drug Discovery collaborate with experimental scientists in a therapeutic project-centric environment. Our mission is to enable and improve pre-clinical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::033ca95da9aab4a7528db786841f78c0
https://doi.org/10.1007/s10822-016-9988-y
https://doi.org/10.1007/s10822-016-9988-y
Autor:
Daniel J. Burdick, Lauren Goeser, Jianping Yin, Shumei Wang, John Moffat, Steven Magnuson, Weiru Wang, Jeff Blaney, Huifen Chen, Borlan Pan, Christopher E. Heise, Jake Drummond
Publikováno v:
Bioorganic & Medicinal Chemistry Letters. 25:4728-4732
A fragment-based lead discovery approach was used to discover novel ERK2 inhibitors. The crystal structure of N-benzyl-9H-purin-6-amine 1 in complex with ERK2 elucidated its hinge-binding mode. In addition, the simultaneous binding of an imidazole mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::94b6f6662d3adf70ddbff4a85969d128
https://doi.org/10.1016/j.bmcl.2015.08.048
https://doi.org/10.1016/j.bmcl.2015.08.048
Autor:
Jeff Blaney, Man-Ling Lee, Alberto Gobbi, Ignacio Aliagas, Vickie Tsui, Philippe Bergeron, Erin K. Bradley, Daniel F. Ortwine, Michael F. T. Koehler, Jianwen A. Feng, Johnny Wu
Publikováno v:
Journal of Computer-Aided Molecular Design. 29:511-523
Structure- and property-based drug design is an integral part of modern drug discovery, enabling the design of compounds aimed at improving potency and selectivity. However, building molecules using desktop modeling tools can easily lead to poor desi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9389847212e31c57ba321ed8ae96c49a
https://doi.org/10.1007/s10822-015-9845-4
https://doi.org/10.1007/s10822-015-9845-4
Autor:
Oliver S. Smart, Paul Emsley, Cary B. Bauer, David A. Case, John L. Markley, Joseph Marcotrigiano, Jasmine Young, Atsushi Nakagawa, Seth F. Harris, Haruki Nakamura, Wolfram Tempel, Radka Svobodová, T. Krojer, Pamela A. Williams, Robert T. Nolte, Catherine E. Peishoff, Jorg Hendle, Chenghua Shao, Jeff Blaney, Dale E. Tronrud, Paul D. Adams, Randy J. Read, Marc C. Nicklaus, Kirk Clark, Helen M. Berman, Jeffrey A. Bell, Evan E Bolton, Suzanna C. Ward, Stephen K. Burley, Alan E. Mark, Garib N. Murshudov, Victoria A. Feher, Matthew T. Miller, John Spurlino, Sameer Velankar, Steven Sheriff, Tom Darden, Wladek Minor, Talapady N. Bhat, John D. Westbrook, Gerard J. Kleywegt, Terry R. Stouch, Huanwang Yang, Gérard Bricogne, Thomas C. Terwilliger, Anil K. Padyana, Zukang Feng, Colin R. Groom, Andrzej Joachimiak, David G. Brown, Anthony Nicholls, Gaetano T. Montelione, Thomas Holder, Kathleen Aertgeerts, Stephen M. Soisson, Gregory L. Warren, Susan Pieniazek
Publikováno v:
Structure (London, England : 1993), vol 24, iss 4
Adams, PD; Aertgeerts, K; Bauer, C; Bell, JA; Berman, HM; Bhat, TN; et al.(2016). Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop. Structure, 24(4), 502-508. doi: 10.1016/j.str.2016.02.017. Lawrence Berkeley National Laboratory: Lawrence Berkeley National Laboratory. Retrieved from: http://www.escholarship.org/uc/item/42h5d920
Adams, PD; Aertgeerts, K; Bauer, C; Bell, JA; Berman, HM; Bhat, TN; et al.(2016). Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop. Structure, 24(4), 502-508. doi: 10.1016/j.str.2016.02.017. Lawrence Berkeley National Laboratory: Lawrence Berkeley National Laboratory. Retrieved from: http://www.escholarship.org/uc/item/42h5d920
Crystallographic studies of ligands bound to biological macromolecules (proteins and nucleic acids) represent\ud an important source of information concerning drug-target interactions, providing atomic level insights\ud into the physical chemistry of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e2fa7fc51624930579bc888e19578253
https://www.repository.cam.ac.uk/handle/1810/254110
https://www.repository.cam.ac.uk/handle/1810/254110
Autor:
Masaki Tomimoto, Stephanie Hopkins, Brian E. Nolan, Jeff Blaney, Anthony M. Giannetti, Seth F. Harris, Michelle F. Browner, Normand Hebert, Jorg Hendle, Eduardo Torres, Brandon E. Aubol, Ethel McGee, David Marciano, Tobi A Wright, Isabel Najera, Elizabeth A. Jefferson, Charles R. Kissinger, Vincent Leveque, Stephen Suresh Antonysamy
Publikováno v:
Bioorganic & Medicinal Chemistry Letters. 18:2990-2995
Non-nucleoside inhibitors of HCV NS5b RNA polymerase were discovered by a fragment-based lead discovery approach, beginning with crystallographic fragment screening. The NS5b binding affinity and biochemical activity of fragment hits and inhibitors w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6771e1abe85801583aa9c31a7367e710
https://doi.org/10.1016/j.bmcl.2008.03.056
https://doi.org/10.1016/j.bmcl.2008.03.056
Autor:
Andrew M. Davis, Jeff Blaney
Structure-based design is an established part of the toolbox used to discover drugs, with several marketed drugs and many others in development which trace their lineage to some aspects of structure-based design. Structure-based design is qualitative
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ce7101634fb9c1b208b1b0f963e4ad58
https://doi.org/10.1039/9781782621836-00096
https://doi.org/10.1039/9781782621836-00096
Autor:
Donald G. Truhlar, W. Jeffrey Howe, Anthony J. Hopfinger, Jeff Blaney, Richard E. Dammkoehler
Drug research and discovery are of critical importance in human health care. Computational approaches for drug lead discovery and optimization have proven successful in many recent research programs. These methods have grown in their effectiveness no