Optibrium

Chemical diversity is defined in terms of the patterns of atoms present in their chemical structures. The patterns of atoms along ‘paths’ through the 2D chemical structure of a compound are encoded in a binary ‘fingerprint’ and the similarity of two compounds, A and B, can then be defined in terms of the Tanimoto coefficient. The advantage of a path-based fingerprint approach to similarity and diversity is that it provides a ‘generic’ method of comparing compounds.