About Computer-based assessments

The interaction of bisphenol A (BPA) with the estrogen receptor, at the ligand-binding domain

There are a number of situations where a chemist or an engineer will want to have insight into the potential of a molecule for endocrine disruption. It could be at the design stage, before synthesis, when drawing hypothetical structures on a chalk board. It could be after having synthesized for the first time a new molecule. Or it could be for using a known molecule for a particular application.

This tier offers computer-based approaches that can be used to begin this assessment. These approaches can be subdivided in two categories:

-       Searching existing databases: Several databases exist that organize information gathered from in vitro assays accumulated by laboratories. Scientists can retrieve these data to assess potential EDC activity of their molecule. Note that this is only possible for molecules that have already been synthesized and studied in this context.

-       In silico prediction models: such computational approaches utilize statistical, computer and mathematical models to predict EDC properties of molecules. They may use P.chem data simulation, QSAR, virtual screening or some combination of these tools.