Predicting Sites of Metabolism

[drc007]

There is a recent publication http://jcheminf.springeropen.com/articles/10.1186/s13321-016-0183-x describing a new tool for predicting sites of metabolism. I thought I'd flag it since the service is accessible via a website, http://www.way2drug.com/RA/

Simply copy and paste the SMILES string from the Google doc (https://docs.google.com/spreadsheets/d/1Rvy6OiM291d1GN_cyT6eSw_C3lSuJ1jaR7AJa8hgGsc/edit#gid=510297618) or use the structure editor to draw novel molecules. Click on the reaction types (e.g. N-oxidation) to see the potential hot spots in the molecule. As with many of these tools I suspect there is a tendency to "over predict", so whilst sites are predicted to be potential sites of metabolism, in reality many will not be significant.

[MFernflower]

@drc007 @mattodd There is also a service called xenosite

swami.wustl.edu/xenosite

[mattodd]

Link installed in wiki to prevent orphaning of this Issue.