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 ...
We are delighted to announce our continued integration with KNIME® and Pipeline Pilot workflow environments. This release introduces nodes for FieldTemplater, distributed computing and Spark Database Generator functionalities.
The FieldTemplater node is part of Cresset’s Forge nodes which wrap the corresponding functionality from the command line. FieldTemplater is a tool for finding pharmacophores: common patterns in electrostatic fields and hydrophobicity amongst molecules. Application to several structurally dissimilar molecules with common activity yields a set of hypotheses for the bioactive conformation without need for protein or crystallographic information.
Released earlier this year for Forge and Spark executables, Cresset Engine Broker is now available for integration in the KNIME and Pipeline Pilot automation environments. The Cresset Engine Broker allows a number of components to distribute calculations across a computing cluster so that your local KNIME nodes can be controlling hundreds of CPUs. This can vastly reduce the amount of time it takes for a node to run.
The Generate Spark Database node gives Spark users the ability to create their own fragment databases for bioisostere replacement experiments using their own compound collections, inventory systems, etc.
Spark is a bioisostere replacement tool in which the user selects a section of a starter molecule to be replaced using fragments with similar electrostatic and steric properties. Spark is supplied with fragment databases derived from commercially available compounds and theoretical studies. The Spark Database Generator is an optional module for creating custom fragment databases.
These new and improved components simplify the integration of Cresset’s advanced technology into the automation environments of KNIME and Pipeline Pilot, allowing you to gain knowledge and direction for your drug discovery projects within a familiar interface. All of Cresset’s Pipeline Pilot and KNIME components are free for existing customers. If you don’t already have Cresset’s software try a free demo.