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Practical applications of matched series analysis: SAR transfer, binding mode suggestion and data point validation
Peter Hunt1, Matthew Segall1, Noel O'Boyle2
1Optibrium Ltd, 7221 Cambridge Research Park, Beach Drive, Cambridge, CB25 9TL, UK.
Future Medicinal Chemistry
|January 19, 2017
Summary
Matched series analysis automates the detection of structure-activity relationship (SAR) transfer between chemical series. This method confirms binding modes or identifies data inconsistencies in scaffold hopping drug discovery.
Area of Science:
- Medicinal Chemistry
- Computational Chemistry
- Drug Discovery
Background:
- Scaffold hopping assumes conserved binding modes and structure-activity relationships (SARs) across different chemical scaffolds.
- Validating SAR transfer is crucial for reliable scaffold hopping strategies in drug design.
Purpose of the Study:
- To introduce matched series analysis (MSA) as an automated method for evaluating SAR comparability between chemical series.
- To assess the utility of MSA in scaffold hopping projects.
Main Methods:
- Matched series analysis (MSA), an extension of matched molecular pair analysis, was developed.
- MSA was applied to automate the analysis of project data to detect SAR transfer.
Main Results:
- The presence of SAR transfer supports proposed binding mode overlays between different chemotypes.
- Absence of SAR correlation can indicate data inconsistencies or challenge existing project assumptions.
Conclusions:
- Matched series analysis provides a robust tool for validating scaffold hopping hypotheses.
- This method aids in confirming binding modes, identifying data quality issues, and refining drug discovery strategies.
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