Sneak peek at Flare V3: New science and improved results
As we move closer to the release of Flare™ V3, let’s have a quick look at some interesting new functionality ...
Cresset is pleased to announce the release of our latest set of Pipeline Pilot components.
This release greatly expands the range of Cresset functionality available through the Pipeline Pilot interface, making Cresset’s advanced technology accessible to all Pipeline Pilot users. This release includes updates and improvements to existing Cresset Pipeline Pilot components and also introduces brand new components: Activity Miner for Structure Activity Relationship (SAR) analysis; 3D-QSAR and alignment through Forge; and new XedeX and XedMin components that allow you to use Cresset’s force field anywhere along an existing protocol.
Activity Miner finds activity cliffs in your SAR data. It uses the disparity between two molecules to highlight where small changes in structure or properties result in disproportionately large changes in activity, flagging the most important regions of SAR. Uniquely, 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.
The Activity Miner Pipeline Pilot component is part of Cresset’s Forge components that wrap the corresponding functionality in the Forge command lines. It operates in three modes, generating a similarity, distance or disparity matrix for all molecules. When loaded with 2D molecules the node uses a 2D similarity value to output the matrices. However, loading pre-aligned 3D molecules, such as those from the Forge Align component, enables the use of 3D similarity in the Activity Miner module to output matrices based on the biological context in which the change in activity is observed. Pipeline Pilot’s advanced reporting and visualization capabilities can be used to view this data, e.g. as heat maps, so you can quickly focus on the most important regions of SAR in your data set (Figure 1).
In addition to Activity Miner’s qualitative assessments and visualization of SAR, other new components have been added as part of the Forge component suite. The 3D-QSAR components can be used to generate 3D-QSAR models, view the models to gain information about the field patterns required for activity in your data set, and predict the activity of new compounds. These new components bring to Pipeline Pilot a previously unavailable combined alignment and 3D-QSAR capability based on accurate molecular electrostatics.
New XedeX and XedMin components simplify access to Cresset’s advanced XED force field minimization and conformation searching engine, allowing you to use our force field anywhere along an existing protocol.
The new Viewer component now allows the visualization of field patterns around molecules to be easily accessed at any point within Pipeline Pilot, bringing the power of visual field analysis to your 3D workflows.
In addition to these new components, the existing components have been enhanced and improved. The Spark components have been completely rewritten for clarity and ease of use to make it simple to find bioisosteres, jump series and gain ideas for what to make next during lead optimization. Spark components can now run either on the server or on the client, simplifying deployment, and are now more readily used within workflow and scripting tools.
These new and improved components make the integration of Cresset’s advanced technology into existing Pipeline Pilot infrastructure a simple matter, allowing you to gain knowledge and direction for your drug discovery projects within a familiar interface. All of Cresset’s Pipeline Pilot components are free for existing users of Cresset’s software. If you don’t already have the Cresset tools, register today for a free evaluation!