Challenges and recommendations for obtaining chemical structures.pdfVIP

REVIEWS Drug Discovery Today Volume 18, Numbers 1–2 January 2013 Challenges and recommendations for R e v i e w obtaining chemical structures of industry- s I N F O provided repurposing candidates R M A T I C S 1 2 3 Christopher Southan , Antony J. Williams and Sean Ekins 1 ¨ ChrisDS Consulting, Goteborg 42166, Sweden 2 Royal Society of Chemistry, 904 Tamaras Circle, Wake Forest, NC 27587, USA 3 Collaborations in Chemistry, 5616 Hilltop Needmore Road, Fuquay-Varina, NC 27526, USA 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 of?cial 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. Introduction algorithmic input is implicit in many of these computational The recent eighth birthday of PubChem and the passing of its 100 approaches, for example in structure similarity and structure–dis- million submissions mark might lead scientists to take for granted ease relationship construction [24–27].The provision of sets of FDA- the large number of public compound databases that are all less approved drugs or interesting clinical compounds in a format ready than a decade old including PubChem [1,2], ChemSpider [3–6], for virtual screening [28] greatly aids these efforts. ChEMBL [7], eMolecules [8], DrugBank [9] and many others In May 2012 the National Institutes of Health NIH National [10,11]. We can now even ?nd molecules ext