title: Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates.
abstract: 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.
authors.affiliation: ChrisDS Consulting, Göteborg 42166, Sweden.
authors.forename: Christopher
authors.initials: C
authors.lastname: Southan
authors.forename: Antony J
authors.initials: AJ
authors.lastname: Williams
authors.forename: Sean
authors.initials: S
authors.lastname: Ekins
mesh_terms: D003198:Computer Simulation; D015195:Drug Design; D004345:Drug Industry / Q000379:methods*; D058492:Drug Repositioning; D006801:Humans; D057170:Translational Research, Biomedical / Q000379:methods; D006113:United Kingdom; D014481:United States