Blog Archives

A Pharmacologists’ Guide to Resolving Chemical Structures and their Protein Targets from the Literature

This is an introduction to resolving bioactive ligands and their protein targets from the literature. It includes their conversion to standardised molecular identifiers so these can be communicated  to the Guide to PHARMACOLOGY (GtoPdb) team. (n.b. identifying what is already

Posted in Chemical curation, Drug targets, Technical

Case studies in chemical curation III: complexes and component mixtures

The issue of specified mixtures that include pharmacologically active chemical structures is complex and curatorially challenging, as described by this presentation on the topic. This post will briefly cover our handing of salts. A substance in an approved drug preparation may

Posted in Chemical curation

Case study in chemical curation II: Racemates and how to represent them

Where the drug is a racemate, should we go ‘flat’? Example: ketoconazole Many drugs are racemates, as indicated by their INN document or FDA label. This presents us with a curatorial decision: should we represent both of the enantiomers as

Posted in Chemical curation

Will the real drugs please stand up? Case studies in chemical curation I

Our database now contains over 6500 ligands, spanning 7 chemical classes. An important part of our curation work is to ensure the chemical structures of these ligands are accurate through both careful curation of new ligands and the running of

Posted in Chemical curation