Use of the tool is easy, draw simply your query scaffold and then pres the Search button. The scaffold should not contain any non-ring substituents (if present, they will be automatically removed) and should not have more than 16 non-hydrogen atoms. The search will take about 30 seconds.
Scaffolds on the resulting page may be color coded according to their target preference or frequency in ChEMBL.
Preference for the target classes is coded as:
GPCRs,
kinases,
proteases,
other enzymes,
nuclear receptors,
ion channels,
transporters,
epigenetic targets,
other target,
scaffolds showing activity on multiple target classes,
scaffolds with no target information are not colored.
Frequency in ChEMBL is indicated as:
very common (frequency ≥1000),
common (frequency ≥200),
less common (frequency ≥25),
scaffolds present in ChEMBL less than 25 times are not colored.
By using the links in the top left corner of the page you have possibility to start a new search or get the list of hits in SMILES format. Clicking any scaffold on the map starts a new search with this scaffold as a query. This offers a powerful way to navigate the huge scaffold universe.
If you are interested in more details, do not hesitate to contact me directly.
