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...

Full description

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

Internet

https://www.mdpi.com/2305-6304/12/12/931

Similar Items