Reaction Data Curation I: Chemical Structures and Transformations Standardization

Reaction Data Curation I: Chemical Structures and Transformations Standardization

The quality of experimental data for chemical reactions is a critical consideration for any reaction‐driven study. However, the curation of reaction data has not been extensively discussed in the literature so far. Here, we suggest a 4 steps protocol that includes the curation of individual structur...

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Veröffentlicht in:Molecular informatics 2021-12, Vol.40 (12), p.e2100119-n/a
Hauptverfasser: Gimadiev, Timur R., Lin, Arkadii, Afonina, Valentina A., Batyrshin, Dinar, Nugmanov, Ramil I., Akhmetshin, Tagir, Sidorov, Pavel, Duybankova, Natalia, Verhoeven, Jonas, Wegner, Joerg, Ceulemans, Hugo, Gedich, Andrey, Madzhidov, Timur I., Varnek, Alexandre
Format: Artikel
Sprache:eng
Schlagworte:
big data
Chemical reactions
Chemical Sciences
Cheminformatics
Cleaning
data cleaning
Data Curation
Databases, Factual
Pistachio
Reaxys
Reference Standards
Standardization
USPTO
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Zusammenfassung:The quality of experimental data for chemical reactions is a critical consideration for any reaction‐driven study. However, the curation of reaction data has not been extensively discussed in the literature so far. Here, we suggest a 4 steps protocol that includes the curation of individual structures (reactants and products), chemical transformations, reaction conditions and endpoints. Its implementation in Python3 using CGRTools toolkit has been used to clean three popular reaction databases Reaxys, USPTO and Pistachio. The curated USPTO database is available in the GitHub repository (Laboratoire‐de‐Chemoinformatique/Reaction_Data_Cleaning).
ISSN:1868-1743
1868-1751
DOI:10.1002/minf.202100119