Molecular mached pairs are  pairs of compounds that are related to each other through a simple transformation. Accurate matched pair identification and annotation facilitates SAR analysis and data visualization in drug discovery projects. To generate  relevant matched pairs, we use a similarity matrix based on atom pair, topological torsion, and Morgan fingerprints, as well as an MCS based transformation classification. Examples of using these matched pairs for visualizing the relationship among compounds in drug discovery projects, as well as for SAR browsing for activity, physical properties and selectivity will be demonstrated.

Matched pair generation and application for SAR browsing

246th National Meeting (2013)

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