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Binding mode information improves fragment docking

Docking is commonly used in drug discovery to predict how ligand binds to protein target. Best programs are generally able to generate a correct solution, yet often fail to identify it. In the case of drug-like molecules, the correct and incorrect poses can be sorted by similarity to the crystallogr...

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Detalhes bibliográficos
Publicado no:J Cheminform
Main Authors: Jacquemard, Célien, Drwal, Malgorzata N., Desaphy, Jérémy, Kellenberger, Esther
Formato: Artigo
Idioma:Inglês
Publicado em: Springer International Publishing 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6431075/
https://ncbi.nlm.nih.gov/pubmed/30903304
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-019-0346-7
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