Cresset software solutions are available through easy to use graphical user interfaces, from the command line and through workflow solutions such as KNIME™ and Pipeline Pilot™. Using the KNIME interface enables integration of our approach into standard workflows and with other applications. The KNIME nodes for Spark™, Forge™, Flare™ and XedTools™ call the corresponding command line application behind the scenes.
Spark enables you to generate highly innovative ideas for your project to explore chemical space and escape IP and toxicity traps.
Given a ‘starter molecule’, you can select a portion to replace. Spark will suggest a list of new molecules containing replacement moieties with similar electrostatic and steric properties ranked using Cresset’s unique molecular field technology, or picking new ligand-protein interactions from the active site using the docking in Spark feature. In addition you can generate your own databases of replacement moieties using the database generator functionality.
In KNIME the Spark nodes provide access to the scaffold hopping and R-group exploring capabilities with a specialized node to enable graphical specification of the portion of the starter molecule to be replaced. A database creation node is also included.
- Spark Database Search: search databases for novel scaffolds or R-groups for a specified molecule
- Spark Fragment Selector: enables the graphical selection of the region to be replaced by Spark in a database search experiment
- Generate Spark Database: generate Spark databases of fragments or reagents
Forge is a modern ligand-based workbench providing an informative approach to molecule design and structure activity relationship (SAR) analysis.
In KNIME the Forge nodes enable ligand comparisons and investigation, building of qualitative and quantitative 3D models of activity, scoring of new molecule designs, creation of molecular similarity and disparity matrices, building of detailed pharmacophores.
- Forge Align: Align and score molecules to a 3D reference molecule using electrostatics and shape or common substructure. Molecules are conformationally hunted if necessary
- FieldTemplater™: Compare molecules using their electrostatics, shape and hydrophobic fields in order to find common pharmacophores
- Activity Miner™: Generate similarity, distance or disparity matrices from a set of aligned molecules, using 2D and 3D measures of similarity
- Forge Build/Score Field QSAR: Generate 3D-QSAR models, and predict activities for new molecules using a Forge 3D-QSAR model
- Forge Build/Score Machine Learning: Generate Machine Learning (kNN, Random Forest, RVM and SVM) regression or classification models, and predict activities for new molecules using a Forge Machine Learning model
- Forge Build/Score Activity Atlas: Generate qualitative Activity Atlas™ models, and predict the novelty of new molecules using an Activity Atlas model
- Forge Molecule Viewer: Launch Forge to view the electrostatic fields around your molecules, or to view the results from other Cresset nodes
- Forge Project Viewer: Launch Forge to view Forge projects
The full list of Forge nodes can be found in the release notes.
Flare is a structure-based design platform for the visualization and analysis of protein-ligand complexes.
With Flare, you can gain an in depth understanding of protein and ligand electrostatics. It enables you to streamline new molecule design using Electrostatic Complementarity™ maps and scores, design new molecules and dock them to your protein target, study the conformational changes of proteins and assess the stability of protein-ligand complexes using Molecular Dynamics, minimize your protein-ligand complex to achieve the optimal interaction for each compound, calculate the location and stability of water molecules in your protein, use the energetics of ligand binding to guide lead optimization.
In KNIME the Flare nodes enable full access to the Flare functionality through the Flare Python API.
- Flare Viewer: Launches Flare to view ligand and protein structures
- pyflare: Runs a Python script which has access the Flare Python API
The XedTools nodes give access to core technologies such as ligand minimization and conformation generation.
- XedMin™ is a ligand minimizer (using Cresset’s proprietary XED force field) to optimize ligands in isolation or in a specified context such as the protein active site
- XedeX™ creates low energy, diverse conformation populations for a ligand
Cresset supplies generic viewer nodes for Forge and Flare that call the main graphical user interfaces on the client machine. These nodes are useful for visualizing ligand and protein structures or for viewing the results of other Cresset nodes.
The KNIME nodes require you to accept the terms of our license agreement when they are installed but do not require further license files. However, the software used by the KNIME nodes does require a valid license file which will be supplied by Cresset. If you are a customer and cannot locate your license file, then please contact us. Alternatively, request an evaluation license.
Download example workflows that encompass each of the Cresset KNIME nodes.