Activity prediction of aminoquinoline drugs based on deep learning

被引:1
作者
Wang, Wenle [1 ]
Chen, Jinquan [1 ]
Zhu, Yujie [1 ]
Feng, Feng [1 ]
机构
[1] Jiangsu Food & Pharmaceut Sci Coll, Dept Mech & Elect Engn, Huaian 223005, Peoples R China
关键词
activity; aminoquinoline; deep learning; prediction; AMINO-ACID; QUINOLINE; CHLOROQUINE; QSAR;
D O I
10.1002/bab.2016
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
The results of the traditional prediction method for the activity of aminoquinoline drugs are inaccurate, so the prediction method for the activity of aminoquinoline drugs based on the deep learning is designed. The molecular holographic distance vector method was used to describe the molecular structure of 40 aminoquinoline compounds, and the principal component regression method was used for modeling and quantitative analysis. Two methods were used to predict the activity of aminoquinoline drugs. The correlation coefficients of the results obtained from the two sets of activity data and the cross test were 0.9438 and 0.9737, and 0.8305 and 0.9098, respectively. Our data suggested that method for the activity prediction of aminoquinoline drugs based on deep learning studied in this paper can better predict the activity of aminoquinoline drugs and provide a strong basis for the activity prediction of aminoquinoline drugs.
引用
收藏
页码:927 / 937
页数:11
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