Comparison of 2D fingerprint types and hierarchy level selection methods for structural grouping using Ward's clustering
| Autor: | C. J. Blankley, D. J. Wild and |
|---|---|
| Rok vydání: | 2000 |
| Předmět: |
Clustering high-dimensional data
Fuzzy clustering Computer science Correlation clustering Fingerprint (computing) Single-linkage clustering General Chemistry computer.software_genre Computer Science Applications Hierarchical clustering Computational Theory and Mathematics CURE data clustering algorithm Data mining Cluster analysis computer Information Systems |
| Zdroj: | Journal of chemical information and computer sciences. 40(1) |
| ISSN: | 0095-2338 |
| Popis: | Four different two-dimensional fingerprint types (MACCS, Unity, BCI, and Daylight) and nine methods of selecting optimal cluster levels from the output of a hierarchical clustering algorithm were evaluated for their ability to select clusters that represent chemical series present in some typical examples of chemical compound data sets. The methods were evaluated using a Ward's clustering algorithm on subsets of the publicly available National Cancer Institute HIV data set, as well as with compounds from our corporate data set. We make a number of observations and recommendations about the choice of fingerprint type and cluster level selection methods for use in this type of clustering |
| Databáze: | OpenAIRE |
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