We can also enrich these datasets with additional SMILE (or other molecule metadata) using this API endpoint replacing the given ID with our CHEMBL ID's in this dataset.
NOTE this dataset contains multiple CHEMBL ID's per row and needs discussions
[ ] #142
i.e.
{"id":"CHEMBL956","canonicalSmiles":"CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1","inchiKey":"MDKGKXOCJGEUJW-UHFFFAOYSA-N","drugType":"Small molecule","blackBoxWarning":false,"name":"SUPROFEN","yearOfFirstApproval":1985,"maximumClinicalTrialPhase":4,"hasBeenWithdrawn":true,"isApproved":true,"withdrawnNotice":{"countries":["United States"," United Kingdom"," Spain"],"classes":["Musculoskeletal toxicity"," Nephrotoxicity"],"year":1987},"tradeNames":["Profenal"],"synonyms":["NSC-303611","P-(2-thenoyl)hydratropic acid","P-2-thenoylhydratropic acid","R-25,061","R-25061","Racemic suprofen","Srendam","Sulproltin","Suprofen","Sutoprofen","TN-762","Topalgic"],"crossReferences":{"PubChem":["144204194","170465412","26748525","56463227"],"Wikipedia":["Suprofen"],"drugbank":["DB00870"],"chEBI":["9362"]},"linkedDiseases":{"rows":["EFO_0005755"],"count":1},"linkedTargets":{"rows":["ENSG00000073756","ENSG00000095303"],"count":2},"description":"Small molecule drug with a maximum clinical trial phase of IV that was first approved in 1985 and is indicated for rheumatic disease. It was withdrawn in United States, United Kingdom and Spain initially in 1987 due to Musculoskeletal toxicity and Nephrotoxicity."}
NOTE this dataset contains multiple CHEMBL ID's per row and needs discussions
Summary
The open targets database has multiple interesting datasets that could be incorporated into this project.
We can also enrich these datasets with additional SMILE (or other molecule metadata) using this API endpoint replacing the given ID with our CHEMBL ID's in this dataset.
Subtasks