The MyPairs system with Permutative Matched Molecular Pair Analysis

This year’s release of MCPairs includes a new suite of tools for Matched Molecular Pair Analysis (MMPA). We were asked to expand our large scale database processing capability to allow smaller scale input files to be uploaded, processed on their own and returned to the user. This is the MyPairs suite of tools.

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Making all the combinations…

An extension of this capability is the Permutative Matched Molecular Pair Analysis – it is like Free Wilson analysis. MMPA is performed on an uploaded file and then all of the transformation between pair re-applied to all of the input molecules. After de-duplication the new ‘permutations’ are presented back to the user – this effectively is transferring the SAR across all the molecules in a series.

Updated with ChEMBL 27 database…

All MCPairs Online users now have access to v1.7 functionality included with their license fee. The database of knowledge has been updated with ChEMBL27 data.  Many new machine learning models have been added.

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