A GUI application which estimates toxic hazard of chemical compounds. The latest version includes the following toxicity prediction modules:
-Cramer rules (oral toxicity)
-Toxicity mode of action via Verhaar scheme
-Skin irritation prediction
-Eye irritation prediction
-Benigni / Bossa rulebase for mutagenicity and carcinogenicity prediction
-START biodegradation and persistence prediction
-Structure Alerts for identification of Michael Acceptors
-Structure Alerts for skin sensitisation
-Kroes TTC Decision tree
-SMARTCyp - Cytochrome P450-Mediated Drug Metabolism and metabolites prediction
-Structure Alerts for the in vivo micronucleus assay in rodents (ISSMIC)
-Structural Alerts for Functional Group Identification (ISSFUNC)
Toxtree provides a plugin framework to incorporate different approaches to the estimation. Platform independent (written in Java), with the use of The Chemistry Development Kit.
Nice, thank you
This program surprised me, and after some use, I liked it. It has a lot to offer, since it can produce results for any unknown substance, with any of the 14 -so far- rule sets. It has a proper database with the common substances, recognizes IUPAC and non-iupac names, i.e. "tetrafluoroethylene" and "caffeine". And if the substance you need is not common (ie. "aflatoxin"), it has a built-in editor, which can save/load lots of formats (like .MOL, .MOL2, text, .CSV, .SDF, .SMI, .CML, .HIN, .ICHI, .INCHI, .pdb, .XYZ. ) and includes error correction, ready placement of rings, all elements and types of bonds, 3D-view editing etc. You can make your substance in there and test it on the fly. I believe most of the people out here will like it. Thank you, developer(s).