Journal: Computational toxicology (Amsterdam, Netherlands)

Article Title: Navigating through the minefield of read-across tools: A review of in silico tools for grouping

doi: 10.1016/j.comtox.2017.05.003

Figure Lengend Snippet: Summary of key features of selected publicly available read-across tools

Article Snippet: IUCLID 8 5-supported endpoints (43 total) Any as per the regulatory endpoints Any based on user input Mutagenicity and Bioconcentration Factor (BCF) Any based on user input Analogue Identification Approach fragment matching Distance and correlation based similarity indices based on descriptors or fingerprints Substructure or similarity searching using structure, name, SMILES, InChI Category definition followed by subcategorisations Tanimoto distance using chemical and biological descriptors VEGA similarity algorithm Weighted Estimated Biological Similarity Neighbour Selection Automatic Automatic Manual Automatic + Manual Filter Automatic Automatic Automatic + Manual Filter Data Source Tool provides inventory index User provided or tool provided User and tool provided User provided or tool provided User provided Tool provided as a result of the EU ANTARES project User provided but tool provides PubChem in vitro data Quantitative vs Qualitative N/A Both User determined - Qualitative Both Qualitative Qualitative for mutagenicity, quantitative for BCF Qualitative Visualisation None Standard 2D plots, histograms and similarity matrix None Standard 2D Plots Radial plot of neighbours Interactive Neighbour plot Activity Plot Output/Export Output reports in the form of HTML, pdf or Excel sdf or txt files of data, image files of plots assessment report as docx or xlsx, data matrix as xlsx IUCLID format, pdf and rtf files of prediction report, text files of data, image files of plots etc NA image file of plot ND Open in a separate window Summary of key features of selected publicly available read-across tools Analog Identification Methodology (AIM) Software development The Analog Identification Methodology (AIM) was developed by SRC Inc for the EPA’s OCSPP (Office of Chemical Safety and Pollution Prevention).

Techniques: Selection, In Vitro, Activity Assay