Deep learning for predicting toxicity of chemicals: a mini review.

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Abstract

Humans and wildlife inhabit a world with panoply of natural and synthetic chemicals. Alarmingly, only a limited number of chemicals have undergone comprehensive toxicological evaluation due to limitations of traditional toxicity testing. High-throughput screening assays provide a higher-speed alternative for conventional toxicity testing. Advancement of high-throughput bioassay technology has greatly increased chemical toxicity data volumes in the past decade, pushing toxicology research into a “big data” era. However, traditional data analysis methods fail to effectively process large data volumes, presenting both a challenge and an opportunity for toxicologists. Deep learning, a machine learning method leveraging deep neural networks (DNNs), is a proven useful tool for building quantitative structure-activity relationship (QSAR) models for toxicity prediction utilizing these new large datasets. In this mini review, a brief technical background on DNNs is provided, and the current state of chemical toxicity prediction models built with DNNs is reviewed. In addition, relevant toxicity data sources are summarized, possible limitations are discussed, and perspectives on DNN utilization in chemical toxicity prediction are given.