An open source chemical structure curation pipeline using RDKit

BACKGROUND: The ChEMBL database is one of a number of public databases that contain bioactivity data on small molecule compounds curated from diverse sources. Incoming compounds are typically not standardised according to consistent rules. In order to maintain the quality of the final database and t...

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Detalles Bibliográficos
Autores principales: Bento, A. Patrícia, Hersey, Anne, Félix, Eloy, Landrum, Greg, Gaulton, Anna, Atkinson, Francis, Bellis, Louisa J., De Veij, Marleen, Leach, Andrew R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Methodology
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7458899/
https://www.ncbi.nlm.nih.gov/pubmed/33431044
http://dx.doi.org/10.1186/s13321-020-00456-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7458899/
https://www.ncbi.nlm.nih.gov/pubmed/33431044
http://dx.doi.org/10.1186/s13321-020-00456-1

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