A key challenge in the integration of chemical and pharmacological data is that the same compounds may be represented differently in different databases. A key source of this discrepancy is whether stereochemistry is explicitly represented or what tautomer is used to represent the compound. The result of this inconsistency is that often, very important bioactivity data relating to the same particular compound will not be identified because it is tagged against different chemical structure representations and thus different IUPAC International Chemical Identifiers (InChIs). To overcome this challenge, we have implemented a new chemical registration pipeline and chemical grouping system. This enables users to rapidly identify equivalent or highly related chemical structures and explore their bioactivities where appropriate.
