Clusters

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.
  1. Search for a specific compound and see similar structures of for compound
  2. 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.



Name:
e.g. Aldosterone
SN ID: e.g. SN00001942
IUPAC:
e.g. 5-amino-2-hydroxybenzoate
Smiles:
e.g. OC(C(CO)(C)C)C(=O)NCCCO




Example Clusters

Eschscholtzidine
Eremophilenolide
Protopanaxatriol
Hydroxyoctanoate
Gibberellinsaeure
Taurodeoxycholate
Lusitanicoside
Antirrhinoside
Cycloeucalenol
Proscillaridin
Quercimeritrin
Vernoflexuoside
Cyclododecanol
Isolycopsamine
Isochamaejasmin
Dydrogesterone
Cholecalciferol
Allocholesterol
Androstenedione
Aristolochene
Chrysosporide
Swertianolin
Bullatacinone
Cyclododecene
Pollinastanol
Didrovaltrate
Flavoxanthin
Malonylapiin
Simplexoside
O-feruloylgalac
e
Ajugalactone
Taraxasterol
Cristacarpin
Mitraphylline
Gallocatechin G
e
Asiaticoside
Benzyl Glucopyr
de
Isopimarinol
Trichodermol
Erythromycin
Goniothalenol
Chromolaenide
Menatetrenone
Ophirasterol
Violaxanthin
Rhododendrin