Identification of novel α7 nicotinic receptor ligands by in silico screening against the crystal structure of a chimeric α7 receptor ligand binding domain

A hierarchical in silico screening procedure using the crystal structure of an agonist bound chimeric α7/Ls-AChBP protein was successfully applied to both proprietary and commercial databases containing drug-like molecules. An overall hit rate of 26% (pK(i) ⩾5.0) was obtained, with an even better hi...

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Main Authors: Akdemir, Atilla, Edink, Ewald, Thompson, Andrew J., Lummis, Sarah C.R., Kooistra, Albert J., de Graaf, Chris, de Esch, Iwan J.P.
Formato: Artigo
Idioma:Inglês
Publicado em: Elsevier Science 2012
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Article
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3460237/
https://ncbi.nlm.nih.gov/pubmed/22959526
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bmc.2012.06.054
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