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Optimization and visualization of the edge weights in optimal assignment methods for virtual screening

BACKGROUND: Ligand‐based virtual screening plays a fundamental part in the early drug discovery stage. In a virtual screening, a chemical library is searched for molecules with similar properties to a query molecule by means of a similarity function. The optimal assignment of chemical graphs has pro...

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Detalhes bibliográficos
Main Authors: Rosenbaum, Lars, Jahn, Andreas, Dörr, Alexander, Zell, Andreas
Formato: Artigo
Idioma:Inglês
Publicado em: BioMed Central 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3639874/
https://ncbi.nlm.nih.gov/pubmed/23531368
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1756-0381-6-7
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