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 and Eye irritation prediction
-Benigni / Bossa rulebase for mutagenicity and carcinogenicity prediction
-START biodegradation and persistence prediction
-Skin sensitisation reactivity domain
-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)
-Structural alerts associated with covalent protein binding and DNA binding.
- Ames mutagenicity
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.
Follow Toxtree: Toxic Hazard Estimation
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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).