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...

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Detalles Bibliográficos
Autores principales: Capecchi, Alice, Probst, Daniel, Reymond, Jean-Louis
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Research Article
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

Internet

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

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