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The rcdk and cluster R packages applied to drug candidate selection
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 commonly...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6970292/ https://www.ncbi.nlm.nih.gov/pubmed/33430987 http://dx.doi.org/10.1186/s13321-019-0405-0 |