Determining the toxicity of chemicals is necessary to identify their harmful effects on humans, animals, plants, or the environment. It is also one of the main steps in drug design. Animal models have been used for a long time for toxicity testing. However, in vivo animal tests are constrained by time, ethical considerations, and financial burden. Therefore, computational methods for estimating the toxicity of chemicals are considered useful. In silico toxicology is one type of toxicity assessment that uses computational methods to analyze, simulate, visualize, or predict the toxicity of chemicals. In silico toxicology aims to complement existing toxicity tests to predict toxicity, prioritize chemicals, guide toxicity tests, and minimize late-stage failures in drugs design. There are various methods for generating models to predict toxicity endpoints. We provide a comprehensive overview, explain, and compare the strengths and weaknesses of the existing modeling methods and algorithms for toxicity prediction with a particular (but not exclusive) emphasis on computational tools that can implement these methods and refer to expert systems that deploy the prediction models. Finally, we briefly review a number of new research directions in in silico toxicology and provide recommendations for designing in silico models. WIREs Comput Mol Sci 2016, 6:147-172. doi: 10.1002/wcms.1240 For further resources related to this article, please visit the WIREs website.

中文翻译：

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计算机毒理学：预测化学毒性的计算方法。

确定化学品的毒性对于确定其对人类、动物、植物或环境的有害影响是必要的。这也是药物设计的主要步骤之一。动物模型长期以来一直用于毒性测试。然而，体内动物试验受到时间、伦理考虑和经济负担的限制。因此，估计化学品毒性的计算方法被认为是有用的。计算机毒理学是一种毒性评估，它使用计算方法来分析、模拟、可视化或预测化学品的毒性。计算机毒理学旨在补充现有的毒性测试，以预测毒性、确定化学品的优先级、指导毒性测试并最大程度地减少药物设计的后期失败。有多种方法可以生成模型来预测毒性终点。我们提供全面的概述、解释和比较现有毒性预测建模方法和算法的优点和缺点，特别（但不排他）强调可以实现这些方法的计算工具，并参考部署预测的专家系统楷模。最后，我们简要回顾了计算机毒理学的一些新研究方向，并为计算机模型的设计提供了建议。WIREs 计算分子科学 2016 年，6：147-172。doi: 10.1002/wcms.1240 如需与本文相关的更多资源，请访问 WIREs 网站。