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Customizable de novo Design Strategies for DOCK: Application to HIVgp41 and Other Therapeutic Targets

De novo design can be used to explore vast areas of chemical space in computational lead discovery. As a complement to virtual screening, from-scratch construction of molecules is not limited to compounds in pre-existing vendor catalogs. Here, we present an iterative fragment growth method, integrat...

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Detalhes bibliográficos
Publicado no:J Comput Chem
Main Authors: Allen, William J., Fochtman, Brian C., Balius, Trent E., Rizzo, Robert C.
Formato: Artigo
Idioma:Inglês
Publicado em: 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5659719/
https://ncbi.nlm.nih.gov/pubmed/28940386
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.25052
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