What is the use of mopac@home ?
The CADASTER project is an FP7-funded project by the EU that aims to provide a Decision Support System (DSS) to asses the hazard and risk for chemicals belonging to four compound classes. Therefore QSAR models will be developed and validated, as the basic philosophy behind this project is minimizing animal testing, costs, and time. These models need a solid base, which is primarily founded by the knowledge of reliable structures for chemical compounds.
The semiempirical quantum chemistry program MOPAC can, aside from several other important chemical qualities, provide such structures.
Why should you join mopac@home ???
- Environment protection
The basic task of the CADASTER project is to protect the environment. Every single computed molecule can decisively contribute to improve the quality of models that asses the risk of a chemical compound to your ecosystem.
- Animal protection
The usual technique for assesment of hazard and risk, is animal experiments. Contrary to that, our scientific work aims to avoid these experiments. The data collected by mopac@home should enable QSAR-models that estimate toxicity without making living creatures suffer. By joining this project you can lessen the distress on animals.
- Scientific progress
The data contributed to mopac@home is not just relevant for the CADASTER project, but can fill a gap in chemical knowledge. Although there are a lot of chemical databases, they either do not focus on optimized chemical structures or only offer few structures. mopac@home is developed to provide not just one chemical conformation per molecule, but to optimize a whole set of initial conformations.
- Open project
All data gained by mopac@home is freely accessible by web. In our project every computed result is available here to anybody who has an internet connected computer. Our database also enables you to submit your molecules or molecule-conformations to be optimized by MOPAC.
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