Development of a Predictive Model for N-Dealkylation of Amine Contaminants Based on Machine Learning Methods

Development of a Predictive Model for N-Dealkylation of Amine Contaminants Based on Machine Learning Methods

Amines are widespread environmental pollutants that may pose health risks. Specifically, the N-dealkylation of amines mediated by cytochrome P450 enzymes (P450) could influence their metabolic transformation safety. However, conventional experimental and computational chemistry methods make it diffi...

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Bibliographic Details
Main Authors: Shiyang Cheng, Qihang Zhang, Hao Min, Wenhui Jiang, Jueting Liu, Chunsheng Liu, Zehua Wang
Format: Article
Language:English
Published: MDPI AG 2024-12-01
Series:Toxics
Subjects:
machine learning
biotransformation
cytochrome P450 enzymes
amine contaminants
N-dealkylation reaction
binary classification
Online Access:https://www.mdpi.com/2305-6304/12/12/931
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