Estimate toxic hazard of chemical compounds.
Toxtree is a full-featured and flexible user-friendly open source application, which is able to estimate toxic hazard by applying a decision tree approach. Toxtree could be applied to datasets from various compatible file types. User-defined molecular structures are also supported and they could be entered by SMILES or by using the built-in 2D structure diagram editor. It includes some toxicity prediction modules are Toxicity mode of action via Verhaar scheme, Skin irritation prediction, Eye irritation prediction, START bio-degradation and persistence prediction, Structure Alerts for identification of Michael Acceptors, Structure Alerts for skin sensitization, Kroes TTC Decision tree, Structure Alerts for the in vivo micro nucleus assay in rodents (ISSMIC), and Structural Alerts for Functional Group Identification (ISSFUNC). Toxtree provides a plug-in framework to incorporate different approaches to the estimation. View larger image
Operating systems:
Windows 7, Windows Vista, Windows XP, Windows 2000
Additional requirements:
Java 1.5 or higher
Date:
22.05.2013
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