From linked open data to molecular interaction: studying selectivity trends for ligands of the human serotonin and dopamine transporter.

ABSTRACT: Retrieval of congeneric and consistent SAR data sets for protein targets of interest is still a laborious task to do if no appropriate in-house data set is available. However, combining integrated open data sources (such as the Open PHACTS Discovery Platform) with workflow tools now offers the possibility of querying across multiple domains and tailoring the search to the given research question. Starting from two phylogenetically related protein targets of interest (the human serotonin and dopamine transporters), the whole chemical compound space was explored by implementing a scaffold-based clustering of compounds possessing biological measurements for both targets. In addition, potential hERG blocking liabilities were included. The workflow allowed studying the selectivity trends of sca

SUBMITTER: Zdrazil B 

PROVIDER: S-EPMC5100691 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature