Title: Mini-Review on Chemical Similarity and Prediction of Toxicity
Citation: Current Computer-Aided Drug Design vol. 2 no. 2 p. 105-122
Publication Year: 2006
JRC N°: JRC33549
URI: http://publications.jrc.ec.europa.eu/repository/handle/JRC33549
Type: Articles in periodicals and books
Abstract: The notion of similarity relates to a relative comparison between different systems. The process of establishing similarities and analogies by humans is heuristic and subjective. Similarity is a context dependent and a relative measure. It is only meaningful to say that x is similar to y with respect to z. In toxicology and drug design it is important to have an objective measure of similarity to compare two or more chemicals with respect to their activity or toxicity. Similarity assessment based on structures is a convenient and popular means of comparison but needs to account for each specific activity or toxicity. This mini review will start by providing an overview of the history and philosophy of similarity in general. It will then describe the different means of quantifying chemicals and how these numerical descriptors can be applied in so-called similarity indices to compare chemicals with respect to their activity or toxicity. The use of a varied wealth of similarity indices applied to the same study case is analyzed and compared throughout.
JRC Directorate:Institute for Health and Consumer Protection Historical Collection

Files in This Item:
There are no files associated with this item.

Items in repository are protected by copyright, with all rights reserved, unless otherwise indicated.