Molecule mining


This page describes mining for molecules. Since molecules may be represented by molecular graphs this is strongly related to graph mining and structured data mining. The main problem is how to represent molecules while discriminating the data instances. One way to do this is chemical similarity metrics, which has a long tradition in the field of cheminformatics.
Typical approaches to calculate chemical similarities use chemical fingerprints, but this loses the underlying information about the molecule topology. Mining the molecular graphs directly
avoids this problem. So does the inverse QSAR problem which is preferable for vectorial mappings.

Coding(Moleculei,Moleculej\neqi)

Kernel methods

Molecular query methods