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

Protopanaxatriol
Hydroxyoctanoate
Gibberellinsaeure
Taurodeoxycholate
Eschscholtzidine
Eremophilenolide
Proscillaridin
Quercimeritrin
Vernoflexuoside
Cyclododecanol
Isolycopsamine
Isochamaejasmin
Dydrogesterone
Cholecalciferol
Allocholesterol
Androstenedione
Lusitanicoside
Antirrhinoside
Cycloeucalenol
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
Hippuristanol
Forsythiaside
Calafatimine
Dexamethasone
Aristolochene
Chrysosporide
Swertianolin