Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Rachael Pirie"'
Autor:
Mateusz K. Bieniek, Ben Cree, Rachael Pirie, Joshua T. Horton, Natalie J. Tatum, Daniel J. Cole
Publikováno v:
Communications Chemistry, Vol 5, Iss 1, Pp 1-9 (2022)
Automated free energy calculations for the prediction of binding free energies of ligands to a protein target are gaining importance for drug discovery, but building reliable initial binding poses for the ligands is challenging. Here, the authors int
Externí odkaz:
https://doaj.org/article/d8fac15c43c1497da5afeceeba71a77e
Automated free energy calculations for the prediction of binding free energies of congeneric series of ligands to a protein target are growing in popularity, but building reliable initial binding poses for the ligands is challenging. Here, we introdu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f94798e90b5e04bc3b6f586858c55af0
https://doi.org/10.26434/chemrxiv-2022-hr5q4-v2
https://doi.org/10.26434/chemrxiv-2022-hr5q4-v2
Autor:
Rachael Pirie
Presentation for Turing Community Week Research Showcase: The chemical space containing drug-like molecules is vast. Despite advances, it is slow and expensive to screen more than a tiny fraction of this space experimentally. The use of virtual scree
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::190e34a6437cdcf9a58d20f29ea9f0c7