Clustering of Molecules: Influence of the Similarity Measures

publication · 10 years ago
by Samia Aci, Samuel Wieczorek, Gilles Bisson, Sylvaine Roy (Commissariat à l’énergie atomique (CEA))
In this paper, we present the results of an experimental study to analyze the effect of various similarity (or distance) measures on the clustering quality of a set of molecules. We mainly focused on the clustering approaches able to directly deal with the 2D representation of the molecules (i.e., graphs). In such a context, we found that it seems relevant to use an approach based on asymmetrical measures of similarity. Our experiments are carried out on a dataset coming from the High Throughput Screening HTS domain.
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