The rcdk and cluster R packages applied to drug candidate selection
Abstract The aim of this article is to show how thevpower of statistics and cheminformatics can be combined, in R, using two packages: rcdk and cluster. We describe the role of clustering methods for identifying similar structures in a group of 23 molecules according to their fingerprints. The most...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2020-01-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-019-0405-0 |