An open source chemical structure curation pipeline using RDKit

2020642 citationsJournal Articlegold Open Access

Authors

A. Patrícia Bento · European Bioinformatics Institute

Anne Hersey · European Bioinformatics Institute

Eloy Félix · European Bioinformatics Institute

Gregory A. Landrum

Anna Gaulton · European Bioinformatics Institute

Francis Atkinson · European Bioinformatics Institute

Louisa J. Bellis · European Bioinformatics Institute

Abstract

All the components of the structure pipeline have been made freely available for other researchers to use and adapt for their own use. The code is available in a GitHub repository and it can also be accessed via the ChEMBL Beaker webservices. It has been used successfully to standardise the nearly 2 million compounds in the ChEMBL database and the compound validity checker has been used to identify compounds with the most serious issues so that they can be prioritised for manual curation.

Topics & Keywords

Computational Drug Discovery Methods Metabolomics and Mass Spectrometry Studies Pharmacogenetics and Drug Metabolism

Publication Details

Published in: Journal of Cheminformatics

Volume 12, Issue 1, pp. 51-51

DOI: 10.1186/s13321-020-00456-1

Field-Weighted Citation Impact: 27.22

Command Palette

An open source chemical structure curation pipeline using RDKit

Authors

Abstract

Topics & Keywords

Publication Details