Toxmatch, a New Software Tool to Aid in the Development and Evaluation of Chemically Similar Groups
Chemical similarity is a widely used concept in toxicology, and is based on the
hypothesis that similar compounds should have similar biological activities. This
forms the underlying basis for performing read-across, forming chemical groups
and developing (Quantitative) Structure-Activity Relationships ((Q)SARs).
Chemical similarity is often perceived as structural similarity but in fact there
are a number of other approaches that can be used to assess similarity. A systematic
similarity analysis usually comprises two main steps. Firstly the chemical
structures to be compared need to be characterised in terms of relevant descriptors
which encode their physicochemical, topological, geometrical and/or
surface properties. A second step involves a quantitative comparison of those
descriptors using similarity (or dissimilarity) indices. This work outlines the use of
chemical similarity principles in the formation of endpoint specific chemical
groupings. Examples are provided to illustrate the development and evaluation of
chemical groupings using a new software application called Toxmatch that was
recently commissioned by the European Chemicals Bureau (ECB), of the
European Commission¿s Joint Research Centre. Insights from using this software
are highlighted with specific focus on the prospective application of chemical
groupings under the new chemicals legislation, REACH.
Keywords: chemical similarity; chemical grouping; Toxmatch
PATLEWICZ Grace;
JELIAZKOVA Nina;
GALLEGOS SALINER Ana;
WORTH Andrew;
2008-06-03
TAYLOR & FRANCIS LTD
JRC45488
1062-936X,
http://www.informaworld.com,
https://publications.jrc.ec.europa.eu/repository/handle/JRC45488,
10.1080/10629360802083848,
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