Impact of similarity threshold on the topology of molecular similarity networks and clustering outcomes

BACKGROUND: Complex network theory based methods and the emergence of “Big Data” have reshaped the terrain of investigating structure-activity relationships of molecules. This change gave rise to new methods which need to face an important challenge, namely: how to restructure a large molecular data...

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Udgivet i:J Cheminform
Main Authors: Zahoránszky-Kőhalmi, Gergely, Bologa, Cristian G., Oprea, Tudor I.
Format: Artigo
Sprog:Inglês
Udgivet: Springer International Publishing 2016
Fag:
Research Article
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4812625/
https://ncbi.nlm.nih.gov/pubmed/27030802
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-016-0127-5
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