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

  • Zahoránszky-Kohalmi G
  • Bologa C
  • Oprea T
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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 dataset into a network that best serves the purpose of the subsequent analyses. With special focus on network clustering, our study addresses this open question by proposing a data transformation method and a clustering framework.

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