Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A(2A) adenosine receptor binding site

Fragment-based lead discovery is becoming an increasingly popular strategy for drug discovery. Fragment screening identifies weakly binding compounds that require optimization to become high-affinity leads. As design of leads from fragments is challenging, reliable computational methods to guide opt...

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Detalhes bibliográficos
Publicado no:Sci Rep
Main Authors: Matricon, Pierre, Ranganathan, Anirudh, Warnick, Eugene, Gao, Zhan-Guo, Rudling, Axel, Lambertucci, Catia, Marucci, Gabriella, Ezzati, Aitakin, Jaiteh, Mariama, Dal Ben, Diego, Jacobson, Kenneth A., Carlsson, Jens
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2017
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Article
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5526870/
https://ncbi.nlm.nih.gov/pubmed/28743961
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-017-04905-0
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