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Challenges and recommendations for obtaining chemical structures of industry
 

Challenges and recommendations for obtaining chemical structures of industry

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There is an expanding interest in 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 ...

There is an expanding interest in 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 (US) 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. We describe here the methods results and challenges associated with this, including the fact that ~40-50% of the code names remain completely blinded. In addition we describe the in silico predictions that are enabled once the structures are accessible. Consequently we suggest approaches to encourage earlier release of name to structure mappings into the public domain.

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    Challenges and recommendations for obtaining chemical structures of industry Challenges and recommendations for obtaining chemical structures of industry Presentation Transcript