Toxtree: Toxic Hazard Estimation

项目描述

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.