In silico toxicology: computational methods for the prediction of chemical toxicity

Knowledge Source Identification
Knowledge source name In silico toxicology: computational methods for the prediction of chemical toxicity
Owner/Developer Wiley Interdisciplinary Reviews: Computational Molecular Science
Country United States of America
Languages English
Description 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 lateā€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
Knowledge Source Category
Category Publication
Sub categories Review / Research article
Knowledge Dissemination and Sharing
Dissemination channel Website
Targeted audience (specified/objective analysis) Scientists, Industry, Researchers
Users access Open access
Knowledge Characterization
3Rs relevance Replacement, Reduction
Purpose Documentation and information, Toxicological and safety evaluation
Technology/Tools Non-testing methods (in silico)