title: Breaking free from chemical spreadsheets.
abstract: Drug discovery scientists often consider compounds and data in terms of groups, such as chemical series, and relationships, representing similarity or structural transformations, to aid compound optimisation. This is often supported by chemoinformatics algorithms, for example clustering and matched molecular pair analysis. However, chemistry software packages commonly present these data as spreadsheets or form views that make it hard to find relevant patterns or compare related compounds conveniently. Here, we review common data visualisation and analysis methods used to extract information from chemistry data. We introduce a new framework that enables scientists to work flexibly with drug discovery data to reflect their thought processes and interact with the output of algorithms to identify key structure-activity relationships and guide further optimisation intuitively.
authors.affiliation: Optibrium Ltd, 7221 Cambridge Research Park, Beach Drive, Cambridge CB25 9TL, UK. Electronic address: matt.segall@optibrium.com.
authors.forename: Matthew
authors.initials: M
authors.lastname: Segall
authors.affiliation: Optibrium Ltd, 7221 Cambridge Research Park, Beach Drive, Cambridge CB25 9TL, UK.
authors.forename: Ed
authors.initials: E
authors.lastname: Champness
authors.affiliation: Optibrium Ltd, 7221 Cambridge Research Park, Beach Drive, Cambridge CB25 9TL, UK.
authors.forename: Chris
authors.initials: C
authors.lastname: Leeding
authors.affiliation: Optibrium Ltd, 7221 Cambridge Research Park, Beach Drive, Cambridge CB25 9TL, UK.
authors.forename: James
authors.initials: J
authors.lastname: Chisholm
authors.affiliation: Optibrium Ltd, 7221 Cambridge Research Park, Beach Drive, Cambridge CB25 9TL, UK.
authors.forename: Peter
authors.initials: P
authors.lastname: Hunt
authors.affiliation: Optibrium Ltd, 7221 Cambridge Research Park, Beach Drive, Cambridge CB25 9TL, UK.
authors.forename: Alex
authors.initials: A
authors.lastname: Elliott
authors.affiliation: Optibrium Ltd, 7221 Cambridge Research Park, Beach Drive, Cambridge CB25 9TL, UK.
authors.forename: Hector
authors.initials: H
authors.lastname: Garcia-Martinez
authors.affiliation: Optibrium Ltd, 7221 Cambridge Research Park, Beach Drive, Cambridge CB25 9TL, UK.
authors.forename: Nick
authors.initials: N
authors.lastname: Foster
authors.affiliation: Optibrium Ltd, 7221 Cambridge Research Park, Beach Drive, Cambridge CB25 9TL, UK.
authors.forename: Samuel
authors.initials: S
authors.lastname: Dowling
mesh_terms: D000465:Algorithms; D016000:Cluster Analysis; D015195:Drug Design; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D016555:Matched-Pair Analysis; D008490:Medical Informatics; D012984:Software; D013329:Structure-Activity Relationship