Pipeline Pilot ChEMBL integration components

The aim would be a hierarchical set of components that allowed basic and more elaborate interactions with the ChEMBL database.  Whilst the aim was that they would be implemented via a ChEMBL webservice, in the short term they could be implemented via a local mySQL/Oracle instance.  The problem of users of webservices that downloaded all or otherwise monopolised the resources was discussed but no clear answer was identified.  Early on establishing some guidelines or rules for component construction seem prudent.

Priority components were name → prefname, target → compounds → +activity data, company → targets or compounds, drug or target synonyms, substructure and similarity searching and combined target and structural searching.  Some issues were noted with the handling of units and how to cope with multiple activity results.  More complex components were those that direct queries externally, e.g. using external sources of target or compound analogues, but the issue of integration with PDB data is felt of high importance and should be addressed.