ZINC15 drugbank curation

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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