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Clustering of Molecules: Influence of the Similarity Measures.
- Source :
- Selected Contributions in Data Analysis & Classification; 2007, p433-444, 12p
- Publication Year :
- 2007
-
Abstract
- 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISBNs :
- 9783540735588
- Database :
- Supplemental Index
- Journal :
- Selected Contributions in Data Analysis & Classification
- Publication Type :
- Book
- Accession number :
- 33315456
- Full Text :
- https://doi.org/10.1007/978-3-540-73560-1_40