Title: Toxmatch - A Chemical Classification and Activity Prediction Tool based on Similarity Measures
Authors: GALLEGOS SALINER AnaWORTH AndrewJELIAZKOVA NinaPATLEWICZ GracePOATER Albert
Citation: REGULATORY TOXICOLOGY AND PHARMACOLOGY vol. 52 no. 2 p. 77-84
Publisher: ACADEMIC PRESS INC ELSEVIER SCIENCE
Publication Year: 2008
JRC N°: JRC48823
ISSN: 0273-2300
URI: http://publications.jrc.ec.europa.eu/repository/handle/JRC48823
DOI: 10.1016/j.yrtph.2008.05.012
Type: Articles in Journals
Abstract: Chemical similarity forms the underlying basis for the development of (Quantitative) Structure¿Activity Relationships ((Q)SARs), expert systems and chemical groupings. Recently a new software tool to facilitate chemical similarity calculationsnamedToxmatch was developed. Toxmatch encodes anumberof similarity indices to help in the systematic development of chemical groupings, including endpoint specific groupings and read-across, and the comparison of model training and test sets. Two rule-based classification schemes were additionally implemented, namely: the Verhaar scheme for assigning mode of action for aquatic toxicants and the BfR rulebase for skin irritation and corrosion. In this study, a variety of different descriptorbased similarity indices were used to evaluate and compare the BfR training set with respect to its test set. The descriptors utilised in this comparison were the same as those used to derive the original BfR rules i.e. the descriptors selected were relevant for skin irritation/corrosion. The Euclidean distance index was found to be the most predictive of the indices in assessing the performance of the rules.
JRC Institute:Institute for Health and Consumer Protection

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