Machine Learning Based Toxicity Prediction: From Chemical Structural Description to Transcriptome Analysis

Wu, Yunyi; Wang, Guanyu

2018-08

10.3390/ijms19082358

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES   影响因子和分区

1422-0067

Toxicity prediction is very important to public health. Among its many applications, toxicity prediction is essential to reduce the cost and labor of a drug's preclinical and clinical trials, because a lot of drug evaluations (cellular, animal, and clinical) can be spared due to the predicted toxicity. In the era of Big Data and artificial intelligence, toxicity prediction can benefit from machine learning, which has been widely used in many fields such as natural language processing, speech recognition, image recognition, computational chemistry, and bioinformatics, with excellent performance. In this article, we review machine learning methods that have been applied to toxicity prediction, including deep learning, random forests, k-nearest neighbors, and support vector machines. We also discuss the input parameter to the machine learning algorithm, especially its shift from chemical structural description only to that combined with human transcriptome data analysis, which can greatly enhance prediction accuracy.

toxicity prediction machine learning deep learning transcriptome chemical structure molecular fingerprint molecular fragment

SCI

英语

第一 ; 通讯

Shenzhen Peacock Plan[KQTD2016053117035204]

Biochemistry & Molecular Biology ; Chemistry

Biochemistry & Molecular Biology ; Chemistry, Multidisciplinary

WOS:000442869800210

MDPI

CHEMISTRY

Web of Science

Southern Univ Sci & Technol, Dept Biol, Guangdong Prov Key Lab Cell Microenvirom & Dis Re, Shenzhen 518055, Peoples R China

Wu, Yunyi,Wang, Guanyu. Machine Learning Based Toxicity Prediction: From Chemical Structural Description to Transcriptome Analysis[J]. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,2018,19(8).

Wu, Yunyi,&Wang, Guanyu.(2018).Machine Learning Based Toxicity Prediction: From Chemical Structural Description to Transcriptome Analysis.INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,19(8).

Wu, Yunyi,et al."Machine Learning Based Toxicity Prediction: From Chemical Structural Description to Transcriptome Analysis".INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 19.8(2018).