The software system will consist of functional modules allowing evaluation of the data stored in a database and various user interface modules. Compounds database will contain chemical structure, identifiers (including CAS numbers), imported descriptors and experimental data.
The functional modules are: flexible search functionality, aquatic toxicity mechanism of action search functionality, data import and export as well as conversion between different computer formats including CAS to structure link, chemical grouping and applicability domain assessment based on optimal Bayesian theory.
Two different implementations (standalone and WWW) will be developed and open to any users. The modules will be able to work separately and as one integrated tool. The software will be open source code to achieve maximize quality, transparency and ease of dissemination.
AMBIT softaware: A Cheminformatics Data Management System by Nina Jeliazkova, Joanna Jaworska and Bruno Hubesh