In silico toxicology plays a vital role in the assessment of safety/toxicity of chemicals and the drug development process. 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. 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 emphasis on computational tools that can implement these methods and refer to expert systems that deploy the prediction models