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Asymmetric clustering index in a case study of 5-HT1A receptor ligands.

Authors
  • Śmieja, Marek
  • Warszycki, Dawid
  • Tabor, Jacek
  • Bojarski, Andrzej J
Type
Published Article
Journal
PLoS ONE
Publisher
Public Library of Science
Publication Date
Jan 01, 2014
Volume
9
Issue
7
Identifiers
DOI: 10.1371/journal.pone.0102069
PMID: 25019251
Source
Medline
License
Unknown

Abstract

The automatic clustering of chemical compounds is an important branch of chemoinformatics. In this paper the Asymmetric Clustering Index (Aci) is proposed to assess how well an automatically created partition reflects the reference. The asymmetry allows for a distinction between the fixed reference and the numerically constructed partition. The introduced index is applied to evaluate the quality of hierarchical clustering procedures for 5-HT1A receptor ligands. We find that the most appropriate combination of parameters for the hierarchical clustering of compounds with a determined activity for this biological target is the Klekota Roth fingerprint combined with the complete linkage function and the Buser similarity metric.

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