ZINC15 drugbank curation: Difference between revisions
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Latest revision as of 22:03, 28 September 2015
loading drugbank
Here are the steps to capture a new drugbank.xml file and parse it out, load it, and update all tables.
- teague's script
- load
- featurescron.csh
loading hmdb
loading iuphar
spotchecking
Check for drugs that are endogenous (and thus could be misannotated)
http://zinc15.docking.org/catalogs/hmdbendo/substances/?catalogs-any-short_name=hmdbdrug
Check for stereochemical ambiguity
Check for molecules in fda approved and not in