General Information Network Training Decoding of an RDF Code


Decoding the Radial Distribution Function

The conversion of the radial distribution function obtained from the CPG network into a 3D structure is initiated by a search in a database for a molecule with an RDF code most similar to the one derived from the CPG network. This molecule is referred to as the initial structure model. For this purpose the molecules from the database of the National Cancer Institute (NCI) containing more than 126,000 structures are used as a basis for a dataset of RDF codes and 3D structures. The connection tables from the NCI database have been converted into three-dimensional coordinates by the 3D structure generator CORINA.

The RDF code derived from the CPG network is compared with the precalculated RDF code of the molecules in the database and the procedure is repeated until no significant optimization of the RDF Code takes place. The molecule with an RDF Code fitted best to the one predicted from the CPG network is called the final model.