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Enabling Matched Molecular Pairs Analysis for Target Activity Prediction on Small Datasets

With the very fresh 2.0 release of the Discngine Chemistry Collection for Pipeline Pilot nifty new functionality is available to Pipeline Pilot users. Find out more about the new release of the Chemistry Collection.

This post describes one of these new features, fuzzy context specific matched molecular pairs (fcsMMPs), why you should adopt them and a few examples of what you can do with this. Note that this post focuses on target activity prediction (fairly unsual for MMP analysis), but everything that is described here applies to more classical property prediction too.

Everything that is shown here can be done with this Pipeline Pilot Component Collection. Even the data is included. 

If you do not feel 100% familiar with the concepts behind matched molecular pairs analysis, please read through the introductory part below. If you know what a transformation, a common core and a context is and have done matched pairs effect analysis in the past, you can directly go to the fcsMMP specific part of this post. 

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