Quantitative structure–activity relationship study of amide derivatives as xanthine oxidase inhibitors using machine learning

Quantitative structure–activity relationship study of amide derivatives as xanthine oxidase inhibitors using machine learning

The target of the study is to predict the inhibitory effect of amide derivatives on xanthine oxidase (XO) by building several models, which are based on the theory of the quantitative structure–activity relationship (QSAR). The heuristic method (HM) was used to linearly select descriptors and build...

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Bibliographic Details
Main Authors: Xiaoda Yang, Hongshun Qiu, Yuxiang Zhang, Peijian Zhang
Format: Article
Language:English
Published: Frontiers Media S.A. 2023-06-01
Series:Frontiers in Pharmacology
Subjects:
xanthine oxidase inhibitor
quantitative structure activity relationship
amide derivatives
XGBoost
support vector regression
random forest
Online Access:https://www.frontiersin.org/articles/10.3389/fphar.2023.1227536/full

Internet

https://www.frontiersin.org/articles/10.3389/fphar.2023.1227536/full

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