Navigation Tool

The chemical and biological Space Navigation Tool (OSIRIS - NavTool) is conceived as a visual aid for pre-screening tasks and is designed to facilitate the exploration of the relationships between environmental endpoints and the chemical structure and physicochemical properties of compounds belonging to the chemical space of REACH.

The generation of a 3D scene representing the chemical space is done in a two step process:

  • Dimensional reduction: selection of an initial projection basis in terms of a set of molecular descriptors and the subsequent application of a dimensional reduction algorithm to obtain a set of tri-dimensional coordinates. The results corresponding to the dimension reduction process are stored in the database for its reuse in posterior analysis.
  • 3D chemical space creation: selection of a stored dimensional reduction and two endpoints to be used as 3D coordinates, radius, and colour respectively. The user can also choose a normalization algorithm for each attribute. A simple clustering module to group chemicals which are geographically close is also provided to optimize the graphic rendering during 3D navigation. This is particularly important when the chemical space includes an important number of chemicals.

X3D plugin is needed for chemical space visualization. We recommend the use of Firefox browser with BS Contact plugin.

Once X3D plugin is installed, access the navigation tool clicking here (opens new window) .

The Navigation Tool has been developed by the FeT group from URV.