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Nina Jeliazkova

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.

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Toxtree 2.5.0 Cytochrome P450 mediated metabolism module
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Toxtree 2.5.0 Cramer rules decision tree
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Toxtree 2.5.0 Cramer rules module
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Toxtree 2.5.0 Functional groups module
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Toxtree 2.5.0 Skin sensitization alerts module
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Toxtree 2.5.0 Verhaar scheme module


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