Databased MMP Example

This is a more complex Matched Molecular Pairs (MMP) example, in which we demonstrate storing fragmentations and transforms in a database, and adding new fragmentations and pairs from new molecules, as might be performed with routine updates to a registration or compound database.
The Vernalis fingerprint nodes are used to regenerate fingerprint columns from the databased representations

Simple MMP Example

This workflow provides a simple example of generating matched molecular pairs (MMPs) from a set of compounds and using them to predict models with improved properties - in this case, CYP3A4 inhibition using ChEMBL data

Simple MMP Example

 

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