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One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome
BACKGROUND: Molecular fingerprints are essential cheminformatics tools for virtual screening and mapping chemical space. Among the different types of fingerprints, substructure fingerprints perform best for small molecules such as drugs, while atom-pair fingerprints are preferable for large molecule...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer International Publishing
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7291580/ https://www.ncbi.nlm.nih.gov/pubmed/33431010 http://dx.doi.org/10.1186/s13321-020-00445-4 |