Drug Discovery Software Boasts Pilot Pipeline Tools for SAR Data Analysis and 3D-QSAR Modelling

Cresset has released its latest set of Pipeline Pilot components V2.0.0, including new tools for SAR (structure activity relationship) data analysis and 3D-QSAR (quantitative structure–activity relationship) modelling. “Chemists can now access even more of Cresset’s advanced technology through Pipeline Pilot,” said 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 (pictured) finds activity cliffs in 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, as heat maps for example, so users can quickly focus on the most important regions of SAR in their data sets.

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.

Also, new XedeX and XedMin components simplify access to Cresset’s advanced XED force field minimisation and conformation searching engine, allowing the user to use their force field anywhere along an existing protocol.

Cresset, +44 1223 858890, sue@cresset-group.com, www.cresset-group.com.