Expert Systems

  • DEREK: Expert system for the prediction of toxicity (genotoxicity, carcinogeneticy, 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

  • Iazar: 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, mechanism of actions, mutagenicity, carcinogeniticy, 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
  • LJOELib: 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)

However, reporting needs regulatory compliance and expertise to integrate the results in the context of the molecule (family) and the exposure scenario (drugs/chemicals to patients, population, environment).