Discngine Chemistry Collection 2.0 for Pipeline Pilot is available now / by Peter Schmidtke

Sample protocol output using the the Chemistry Collection on epoxide hydratase compounds from Chembl.

We are happy to announce the release of the new version of our Chemistry Collection for Pipeline Pilot.

The collection now provides novel components for Pipeline Pilot to calculate matched molecular pairs, filter minimal matched pairs and derive activity effect classes. 

You can now track several properties in the same data flow, perform a sound fragmentation and produce multiple cuts. Using the new Activity Effects Component you can also track several activity properties and automatically calculate p-values assessing the statistical significance of transformations. This release introduces fuzzy context specific matched molecular pairs (fcsMMP). You can now use Discngine pharmacophore graph to represent the common core and/or fragment of a matched pair. 

All in all, the current release should unleash a previously inaccessible potential of MMP analysis. Go and give it a try, evaluation is free

Find out more on how the new Chemistry Collection can be used on our post : "Enabling Matched Molecular Pairs Analysis for Target Activity Prediction on Small Datasets ".