3D visualisation of field patterns

Cresset’s latest set of Pipeline Pilot components V2.0.0 includes new tools for 3D visualisation of field patterns, SAR data analysis and 3D-QSAR modelling.

“Chemists can now access even more of Cresset’s advanced technology through Pipeline Pilot,” says Dr Tim Cheeseright, Director of Products at Cresset.  “This release gives the benefit of new ideas and insight for their drug discovery projects within a familiar interface. All of Cresset’s Pipeline Pilot components are free for existing users of Cresset’s software." 

The new Activity Miner component finds activity cliffs in your SAR data. It uses the disparity between two molecules to highlight where small changes in structure result in disproportionately large changes in activity. Activity Miner operates using both 3D and 2D similarity metrics to assess the change in a structure, enabling a better understanding of the reasons for the change in activity. Pipeline Pilot’s advanced reporting and visualisation capabilities can be used to view this data, eg as heat maps, so you can quickly focus on the most important regions of SAR in your data set.

New 3D-QSAR components bring a combined alignment and 3D-QSAR capability based on accurate molecular electrostatics, something previously unavailable in Pipeline Pilot.  Users can generate 3D-QSAR models, view the models to gain information about the field patterns required for activity in their data set, and predict the activity of new compounds. 

New XedeX and XedMin components simplify access to Cresset’s advanced XED force field minimisation and conformation searching engine, allowing you to use our force field anywhere along an existing protocol.

It is now simple to find bioisosteres, jump series and gain ideas for what to make next during lead optimization with the updated versions of the Spark components in this release.

The new Viewer component allows the visualisation of 3D electrostatic field patterns around molecules to be accessed at any point within Pipeline Pilot, bringing visual field analysis to 3D workflows. 

For more information, visit www.cresset-group.com

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