Cluster hierarchical

Fig. 1. Structure adapted hierarchical description of Coulomb interactions in biological macromolecules. Filled circles (level 0) represent atoms, structural units (li vel 1) are surrounded by a single-line border, and clusters (level 2) are surrounded by a double-line border.

As oversimplified cases of the criterion to be used for the clustering of datasets, we may consider some high-quality Kohonen maps, or PCA plots, or hierarchical clustering. 

A fourth hierarchical method that is quite popular is Ward s method [Ward 1963]. This method merges those two clusters whose fusion minimises the information toss due to the fusion. Information loss is defined in terms of a function rvhich fdr each cluster i corresponds to the total sum of squared deviations from the mean of the cluster ... 

In a typical appHcation of hierarchical cluster analysis, measurements are made on the samples and used to calculate interpoint distances using an appropriate distance metric. The general distance, is given by... 

Dubois M, Plaisance H, Thome JP, et al. 1996. Hierarchical cluster analysis of environmental pollutants through P450 induction in cultured hepatic cells. Ecotoxicol Environ Saf 34 205-215. 

Figure 8.5 Example dendrogram representing an hierarchical clustering of a set of seven compounds.

Willett P, Winterman V, Bawden DJ. Implementation of non hierarchical cluster-analysis methods in chemical information-systems-selection of compounds for biological testing and clustering of substructure search output. Chem Inf Comp Sci 1986 26 109-18. 

---