Structural fingerprints of all ligands were created and a similarity scan with the help of the Tanimoto coefficient was performed. As threshold for the cluster algorithm a tanimoto coefficient of 0.8 was used. This results in about 27000 cluster with a minimal size of 4.
There are two different ways to use the "Cluster" view.
Search for a specific compound and see similar structures of for compound
Click on a structure displayed below and see similar structures of this compound
The members of one cluster are displayed in an interactive heat-map. In this heat-map, 2D-similarity of two structures can be compared with "mouseover". Clicking on a pair leads to a detailed comparison of these structures. Additionally, a similarity search can be performed.