Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors

[Image: see text] Virtual and high-throughput screens (HTS) should have complementary strengths and weaknesses, but studies that prospectively and comprehensively compare them are rare. We undertook a parallel docking and HTS screen of 197861 compounds against cruzain, a thiol protease target for Ch...

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Detalhes bibliográficos
Main Authors: Ferreira, Rafaela S., Simeonov, Anton, Jadhav, Ajit, Eidam, Oliv, Mott, Bryan T., Keiser, Michael J., McKerrow, James H., Maloney, David J., Irwin, John J., Shoichet, Brian K.
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2010
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2895358/
https://ncbi.nlm.nih.gov/pubmed/20540517
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jm100488w
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