SOFTWARE List

ChemTunes product line

  • ChemTunes platform and database for reliable and comprehensive in vitro and in vivo toxicity data and information on human health and regulatory-relevant endpoints
  • ToxGPS toxicity knowledgebase for predictions and workflows to support the safety evaluation and risk assessment of chemical compounds

CORINA product line

  • CORINA Classic for generating low-energy 3D molecular models
  • CORINA Symphony for managing, manipulating and profiling molecular data sets for in silico discovery and optimization experiments
  • CORINA_F for interfacing CORINA Classic to the ligand docking program FlexX
  • ROTATE Classic for generating conformational ensembles
  • SYLVIA for estimating the ease of synthesis of organic compounds
  • SONNIA for analyzing and modeling chemical data by neural networks

Free products

  • ChemoTyper for searching and highlighting of chemotypes (substructures) in chemical datasets for for grouping, filtering and categorization (houses the ToxPrint chemotype library)
  • ToxPrint for profiling chemical datasets with a public library of chemotypes consisting of generic structural fragments, Ashby-Tennant genotoxic carcinogen rules, and cancer TTC categories
  • CRAFT for modeling and evaluating the chemical reactivity, persistence and biodegradation of chemicals in the environment
  • METIS for input and storage of information about metabolism and degradation reactions