MRC plus NCATS Jan 2014.xlsx (20.2 kB)

NCATS and AZ/MRC repurposing cpds, PubChem CIDs and patent links

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dataset

posted on 2014-03-04, 14:59 authored by Christopher SouthanChristopher Southan

March 2014; data sheet updated with NCATS plus AZ/MRC. Tally so far is 58 structures (3 SMILES strings and 55 PubChem CIDs) from the 77 code names, but note many of these do not have a name match in PubChem. The CIDs and patent links should be live in the Excell download.

The paper describing the anlysis is:

"Challenges and recommendations for obtaining chemical structures of industry provided repurposing candidates". Christopher Southan, Antony J. Williams and Sean Ekins

There is an expanding amount of interest directed at the repurposing and repositioning of drugs, as well as how in silico methods can assist these endeavors. Recent repurposing project tendering calls by the National Center for Advancing Translational Sciences (USA) and the Medical Research Council (UK) have included compound information and pharmacological data. However, none of the internal company development code names were assigned to chemical structures in the official documentation. This not only abrogates in silico analysis to support repurposing but consequently necessitates data gathering and curation to assign structures. Here, we describe the approaches, results and major challenges associated with this.

A list of chemical structures, as PubChem compound identifiers (CIDs) and patent mappings for the July 2012 NCATs list of drug candiates for open repurposing investigations. Background information at cdsouthan.blogspot.se (post links below)