Pulls compound and activity data for a specified assay ID from the ChEMBL REST web services at the EBI
A Dataset of Molecules
|Assay ID||The ID of the ChEMBL assay. e.g. CHEMBL1909156|
|Prefix||A prefix for the data field names, so that multiple assays can be distinguished. e.g. instead of a field named |
Information about the ChEMBL REST web services can be found here.
Data is downloaded from the ChEMBL web services in chunks, so retrieval for a large set of data can take a several seconds, or even up to a minute or so.
Typically you would need to use ChEMBL’s web site or similar to identify the assay ID you want to load. We plan to add a query service that allows you to do this directly.
A nice set of assays you can use to test are:
- CHEMBL1613886 - 6846 molecules with activities for Cyp 3A4
- CHEMBL1613777 - 3712 molecules with activities for Cyp 2C19
- CHEMBL1614110 - 3649 molecules with activities for Cyp 2D6
- CHEMBL1614027 - 3082 molecules with activities for Cyp 2C9
After loading these (use a separate cell for each) you can merge them together using the Merge Datasets cell.