Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates

  • Christopher Southan, Antony J. Williams, Sean Ekins
  • Drug Discovery Today, January 2013, Elsevier
  • DOI: 10.1016/j.drudis.2012.11.005

Challenges associated with obtaining chemical structures of repurposing candidates from an online DB

What is it about?

There is an expanding amount of interest directed at the repurposing and repositioning of drugs. Internal company development code names assigned to chemical structures in official documentation on repurposing project tendering calls limits the ability to use the data for modeling purposes.

Why is it important?

This publication hopefully indicates that utilizing company code names is problematic for providing data of value for modeling and it is an enormous amount of work to try and source correct chemical compound structures based on these codes.


Dr Christopher Southan

The declaration of a specific structure and linked activity for a lead compound from a medicinal chemistry team (commerial or academic) in a publication is one of the highest value pieces of information from the drug discovey process. However, organistaions may blind this as long as possible for percieved competitive advantage, even to the extent of some journals violating the principal of scientific reproducablility where even clinical papers are associated only with a blinded code number.

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The following have contributed to this page: Dr Antony John Williams, Dr Sean Ekins, and Dr Christopher Southan