Chemical decision support with Chemspider and ChEMBL-RDF

Bioclipse Decision Support is a system where users can draw or import chemical structures, execute multiple predictions or database lookups, and visually interpret results. This was previously demonstrated for chemical liability assessment, and for running OpenTox predictions.

In the recent days I have implemented a module for adding a ChemSpider SimilaritySearch complemented by ChEMBL lookup via the ChEMBL-RDF data maintained by Egon Willighagen. In short this is how it operates:

1. Query ChemSpider using the SimilaritySearch via the Web API (SOAP).
2. For a maximum of 15 nearest neighbors in Chemspider, query ChEMBL-RDF for interactions, and present information about assays, targets, and interaction values.

Below you can find a screenshot of how it looks like in action. Now, the ChemSpider similarity search is rather slow (>30 s) but then again it takes a while to query 27 M chemical structures.

Note: This work was done against a development version of Chemspider Web API. You also need a security token in order to be able to query Chemspider; it's free and can be obtained here. When you have a security token, paste it into the Chemspider section of the Bioclipse preferences. The Chemspider + ChEMBL model for Bioclipse Decision Support will be part of the 2.6 release of Bioclipse, which we hope to have in place within a few weeks.

Thanks to Egon Willighagen (ChEMBL-RDF) and Valery Tkachenko (Chemspider) for aiding me in this work.