ArticlePloS one2014
Asymmetric clustering index in a case study of 5-HT1A receptor ligands.
Article in PloS one, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- The Choice of an Appropriate Information Dissimilarity Measure for Hierarchical Clustering of River Streamflow Time Series, Based on Calculated Lyapunov Exponent and Kolmogorov Measures.Entropy (Basel, Switzerland) · 2019Article
- Average Information Content Maximization--A New Approach for Fingerprint Hybridization and Reduction.PloS one · 2016Article
- Clustered distribution of natural product leads of drugs in the chemical space as influenced by the privileged target-sites.Scientific reports · 2015Article
- CFam: a chemical families database based on iterative selection of functional seeds and seed-directed compound clustering.Nucleic acids research · 2015Article
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Authors and funding
4 authors.
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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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