Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Amanda E Wakefield"'
Autor:
George, Jones, Amanda E, Wakefield, Jeff, Triplett, Kojo, Idrissa, James, Goebel, Dima, Kozakov, Sandor, Vajda
Publikováno v:
Journal of Software Engineering and Applications. 15:197-207
Within the last few decades, increases in computational resources have contributed enormously to the progress of science and engineering (SE). To continue making rapid advancements, the SE community must be able to access computing resources. One way
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2b71e4ee2d9d185f90dbfadf450de27c
https://doi.org/10.4236/jsea.2022.156011
https://doi.org/10.4236/jsea.2022.156011
Publikováno v:
Journal of chemical information and modeling. 62(20)
Despite the growing number of G protein-coupled receptor (GPCR) structures, only 39 structures have been cocrystallized with allosteric inhibitors. These structures have been studied by protein mapping using the FTMap server, which determines the clu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b716cb87f1c9338f1fb3ea17bab82889
https://pubmed.ncbi.nlm.nih.gov/36195573
https://pubmed.ncbi.nlm.nih.gov/36195573
Publikováno v:
Curr Opin Struct Biol
An increasing number of medically important proteins are challenging drug targets because their binding sites are too shallow or too polar, are cryptic and thus not detectable without a bound ligand or located in a protein-protein interface. While su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1827395d3d612f3bd5d7d608dfdee199
https://europepmc.org/articles/PMC9790766/
https://europepmc.org/articles/PMC9790766/
Autor:
Lewis Turner, Alexander Lund Nielsen, Lucy Lin, Antonio J. Campedelli, Nicholas Silvaggi, Jason Chen, Amanda E. Wakefield, Karen N. Allen, Kim janda
We have used crystal structures and molecular modeling to evaluate inhibitor binding modes and design a series of compounds to take advantage of a new, cryptic, hydrophobic sub-pocket. This is a classical SBDD approach to improving enzyme/inhibitor i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::425e6bcc31af5c195b67705f6cc42018
https://doi.org/10.26434/chemrxiv.14743893
https://doi.org/10.26434/chemrxiv.14743893
Autor:
Antonio J Campedelli, Kim D. Janda, Karen N. Allen, Nicholas R. Silvaggi, Amanda E Wakefield, Jason S. Chen, Alexander L. Nielsen, Lucy Lin, Lewis D. Turner
Publikováno v:
ACS Med Chem Lett
[Image: see text] Botulinum neurotoxins (BoNTs) are extremely toxic and have been deemed a Tier 1 potential bioterrorism agent. The most potent and persistent of the BoNTs is the “A” serotype, with strategies to counter its etiology focused on de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6468dc8ab60309aa56a634946c5a3f0e
https://pubmed.ncbi.nlm.nih.gov/34413962
https://pubmed.ncbi.nlm.nih.gov/34413962
Autor:
Amanda E Wakefield, Marcelo Santos Castilho, Dmitri Beglov, Dima Kozakov, Adrian Whitty, Sandor Vajda, Christine Yueh, György M. Keserű
Publikováno v:
J Chem Inf Model
Binding hot spots are regions of proteins that, due to their potentially high contribution to the binding free energy, have high propensity to bind small molecules. We present benchmark sets for testing computational methods for the identification of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d2bb7fe4627ee4589a099a60aab7e0b
https://europepmc.org/articles/PMC8200320/
https://europepmc.org/articles/PMC8200320/
Autor:
Alice Douangamath, Janez Ilaš, Sandor Vajda, György M. Keserű, M. Schuller, Amanda E Wakefield, Grzegorz Satała, D. Fearon, Andrzej J. Bojarski, Ivan Ahel, Ferenc Jakab, Frank von Delft, Peter Pallai, Dávid Bajusz, János Gerencsér, Florian Grebien, Wade Warren Stanfield, Jessica Ebner, Henrietta Papp
Publikováno v:
Nature Communications
Nature Communications, Vol 12, Iss 1, Pp 1-10 (2021)
Nature Communications, Vol 12, Iss 1, Pp 1-10 (2021)
Fragment-based drug design has introduced a bottom-up process for drug development, with improved sampling of chemical space and increased effectiveness in early drug discovery. Here, we combine the use of pharmacophores, the most general concept of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fcf2d2a3cf79b0a9b58ccd49c04e6772
https://pubmed.ncbi.nlm.nih.gov/34045440
https://pubmed.ncbi.nlm.nih.gov/34045440
Publikováno v:
Scientific Reports
Scientific Reports, Vol 9, Iss 1, Pp 1-14 (2019)
Scientific Reports, Vol 9, Iss 1, Pp 1-14 (2019)
Allosteric modulation of G protein-coupled receptors represent a promising mechanism of pharmacological intervention. Dramatic developments witnessed in the structural biology of membrane proteins continue to reveal that the binding sites of alloster
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32da369d28decaf8d5ce6b9b4c211cd5
https://pubmed.ncbi.nlm.nih.gov/30992500
https://pubmed.ncbi.nlm.nih.gov/30992500
Publikováno v:
Structure
Many proteins in their unbound structures have cryptic sites that are not appropriately sized for drug binding. We consider here 32 proteins from the recently published CryptoSite set with validated cryptic sites, and study whether the sites remain c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b9d64b39a11a027eaa72678eabcbf3d
https://pubmed.ncbi.nlm.nih.gov/31810712
https://pubmed.ncbi.nlm.nih.gov/31810712
Many proteins in their unbound structures lack surface pockets appropriately sized for drug binding. Hence, a variety of experimental and computational tools have been developed for the identification of cryptic sites that are not evident in the unbo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::abb02eb3464d52fd36fd5ef901564c51
https://europepmc.org/articles/PMC6088748/
https://europepmc.org/articles/PMC6088748/