Application of artificial neural networks to prediction of new substances with antimicrobial activity against Escherichia coli.
Escherichia coli
artificial neural network
food safety
imidazoles
predicted antimicrobial activity
Journal
Journal of applied microbiology
ISSN: 1365-2672
Titre abrégé: J Appl Microbiol
Pays: England
ID NLM: 9706280
Informations de publication
Date de publication:
Jan 2021
Jan 2021
Historique:
received:
13
02
2020
revised:
19
06
2020
accepted:
26
06
2020
pubmed:
4
7
2020
medline:
9
1
2021
entrez:
4
7
2020
Statut:
ppublish
Résumé
This article presents models of artificial neural networks (ANN) employed to predict the biological activity of chemical compounds based of their structure. Regression and classification models were designed to determine antimicrobial properties of quaternary ammonium salts against Escherichia coli strain. The minimum inhibitory concentration microbial growth E. coli was experimentally determined by the serial dilution method for a series of 140 imidazole derivatives. Then, three-dimensional models for imidazole chlorides were constructed with computational chemistry methods which allowed to calculate molecular descriptors. The transformation of chemical information into a useful number is a main result of this operation. The designed regression and classification ANN models were characterized by a high predictive ability (classification accuracy was 95%, regression model: learning set R = 0.87, testing set R = 0.91, validation set R = 0.89). Artificial neural networks can be successfully used to find potential antimicrobial preparations. The neural networks are a very elaborate modelling technique, which allows not only to optimize and minimize labour costs but also to increase food safety.
Substances chimiques
Anti-Bacterial Agents
0
Imidazoles
0
Quaternary Ammonium Compounds
0
imidazole
7GBN705NH1
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
40-49Informations de copyright
© 2020 The Society for Applied Microbiology.
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