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

Christopher Southan, Antony J Williams, Sean Ekins

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

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.

Original languageEnglish
Pages (from-to)58-70
Number of pages13
JournalDrug Discovery Today
Volume18
Issue number1-2
DOIs
Publication statusPublished - Jan 2013

Keywords / Materials (for Non-textual outputs)

  • Computer Simulation
  • Drug Design
  • Drug Industry
  • Drug Repositioning
  • Great Britain
  • Humans
  • Translational Medical Research
  • United States

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