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Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling

Abstract The rapid increase of publicly available chemical structures and associated experimental data presents a valuable opportunity to build robust QSAR models for applications in different fields. However, the common concern is the quality of both the chemical structure information and associate...

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Principais autores: Kamel Mansouri, José T. Moreira-Filho, Charles N. Lowe, Nathaniel Charest, Todd Martin, Valery Tkachenko, Richard Judson, Mike Conway, Nicole C. Kleinstreuer, Antony J. Williams
Format: Artigo
Sprog:Inglês
Udgivet: BMC 2024-02-01
Serier:Journal of Cheminformatics
Fag:
QSAR-ready
Standardization
Molecular structures
InChI
KNIME
Online adgang:https://doi.org/10.1186/s13321-024-00814-3
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