Predictive Toxicology - Programs

Expert Systems

• DEREK Expert system for the prediction of toxicity (genotoxicity, carcinogenicity, skin sensitization, ...)
• METAPC Windows based Metabolism and Biodegradation Expert System
• METEOR Expert system for the prediction of metabolic transformations
• OncoLogic Rule based expert system for the prediction of carcinogenicity

Data Driven Systems

• lazar Open source inductive database for the prediction of chemical toxicity
• MC4PC Windows based Structure-Activity Relationship (SAR) automated expert system
• PASS predicts 900 pharmacological effects, mechanisms of action, mutagenicity, carcinogenicity, teratogenicity and embryotoxicity.
• TOPKAT Quantitative Structure Toxicity Relationship (QSTR) models for assessing various measures of toxicity

Computational Chemistry Programs

• DRAGON is an application for the calculation of molecular descriptors
• JOELib A Java based cheminformatics (computational chemistry) library (open source)
• OpenBabel A cross-platform program and library designed to interconvert between many file formats used in molecular modeling and computational chemistry (open source)

Statistical and Data Mining Tools

• R is a free software environment for statistical computing and graphics
• SIMCA Software for Multivariate Data Analysis and modeling
• WEKA is a collection of machine learning algorithms for data mining tasks (open source)