title: Practical applications of matched series analysis: SAR transfer, binding mode suggestion and data point validation.
abstract: The assumption in scaffold hopping is that changing the scaffold does not change the binding mode and the same structure-activity relationships (SARs) are seen for substituents decorating each scaffold. Results/methodology: We present the use of matched series analysis, an extension of matched molecular pair analysis, to automate the analysis of a project's data and detect the presence or absence of comparable SAR between chemical series.
  
  
  
  The presence of SAR transfer can confirm the perceived binding mode overlay of different chemotypes or suggest new arrangements between scaffolds that may have gone unnoticed. The absence of series correlation can highlight the presence of inconsistent data points where assay values should be reconfirmed, or provide challenge to any project dogma.
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: Matthew
authors.initials: M
authors.lastname: Segall
authors.affiliation: NextMove Software Ltd, Innovation Centre, Unit 23, Science Park, Milton Road, Cambridge, CB4 0EY, UK.
authors.forename: Noel
authors.initials: N
authors.lastname: O'Boyle
authors.affiliation: NextMove Software Ltd, Innovation Centre, Unit 23, Science Park, Milton Road, Cambridge, CB4 0EY, UK.
authors.forename: Roger
authors.initials: R
authors.lastname: Sayle
mesh_terms: D001331:Automation; D055808:Drug Discovery; D006801:Humans; D016555:Matched-Pair Analysis; D015203:Reproducibility of Results; D013329:Structure-Activity Relationship
keywords: Matsy; SAR transfer; matched molecule pair analysis; matched series analysis; structure–activity relationships