In silico prediction of chemical respiratory toxicity via machine learning

2021 ◽  
Vol 18 ◽  
pp. 100155
Author(s):  
Zhiyuan Wang ◽  
Piaopiao Zhao ◽  
Xiaoxiao Zhang ◽  
Xuan Xu ◽  
Weihua Li ◽  
...  
Keyword(s):  
Machine Learning ◽  
In Silico ◽  
In Silico Prediction ◽  
Respiratory Toxicity

In Silico Prediction of Metabolic Epoxidation for Drug‐like Molecules via Machine Learning Methods

2020 ◽  
Vol 39 (8) ◽  
pp. 1900178
Author(s):  
Jiajing Hu ◽  
Yingchun Cai ◽  
Weihua Li ◽  
Guixia Liu ◽  
Yun Tang
Keyword(s):  
Machine Learning ◽  
In Silico ◽  
In Silico Prediction ◽  
Learning Methods ◽  
Machine Learning Methods

In Silico Prediction of CYP2C8 Inhibition with Machine-Learning Methods

2021 ◽  
Author(s):  
Xiaoxiao Zhang ◽  
Piaopiao Zhao ◽  
Zhiyuan Wang ◽  
Xuan Xu ◽  
Guixia Liu ◽  
...  
Keyword(s):  
Machine Learning ◽  
In Silico ◽  
In Silico Prediction ◽  
Learning Methods ◽  
Machine Learning Methods

scholarly journals In silico prediction of hERG potassium channel blockage by chemical category approaches

2016 ◽  
Vol 5 (2) ◽  
pp. 570-582 ◽  
Author(s):  
Chen Zhang ◽  
Yuan Zhou ◽  
Shikai Gu ◽  
Zengrui Wu ◽  
Wenjie Wu ◽  
...  
Keyword(s):  
Machine Learning ◽  
Potassium Channel ◽  
In Silico ◽  
Molecular Descriptors ◽  
In Silico Prediction ◽  
Learning Methods ◽  
Machine Learning Methods ◽  
Channel Blockage

A series of models of hERG blockage were built using five machine learning methods based on 13 molecular descriptors, five types of fingerprints and molecular descriptors combining fingerprints at four blockage thresholds.

scholarly journals In silico prediction of serious eye irritation or corrosion potential of chemicals

RSC Advances ◽  
2017 ◽  
Vol 7 (11) ◽  
pp. 6697-6703 ◽  
Author(s):  
Qin Wang ◽  
Xiao Li ◽  
Hongbin Yang ◽  
Yingchun Cai ◽  
Yinyin Wang ◽  
...  
Keyword(s):  
Machine Learning ◽  
In Silico ◽  
Corrosion Potential ◽  
Binary Classification ◽  
Classification Models ◽  
In Silico Prediction ◽  
Learning Methods ◽  
Eye Irritation ◽  
Machine Learning Methods ◽  
Chemical Fingerprints

Chemical fingerprints combined with machine learning methods were used to build binary classification models for predicting the potential EC/EI of compounds.

In Silico Prediction of Hemolytic Toxicity on the Human Erythrocytes for Small Molecules by Machine-Learning and Genetic Algorithm

2019 ◽  
Vol 63 (12) ◽  
pp. 6499-6512 ◽  
Author(s):  
Suqing Zheng ◽  
Yibing Wang ◽  
Wenxin Liu ◽  
Wenping Chang ◽  
Guang Liang ◽  
...  
Keyword(s):  
Machine Learning ◽  
Genetic Algorithm ◽  
Small Molecules ◽  
In Silico ◽  
Human Erythrocytes ◽  
In Silico Prediction ◽  
Hemolytic Toxicity

In silico prediction of drug‐induced rhabdomyolysis with machine‐learning models and structural alerts

2019 ◽  
Vol 39 (8) ◽  
pp. 1224-1232 ◽  
Author(s):  
Xueyan Cui ◽  
Juan Liu ◽  
Jinfeng Zhang ◽  
Qiuyun Wu ◽  
Xiao Li
Keyword(s):  
Machine Learning ◽  
In Silico ◽  
In Silico Prediction ◽  
Learning Models ◽  
Drug Induced ◽  
Structural Alerts ◽  
Machine Learning Models
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