The Schrödinger software version 2021-2 has been released this week and is available for download: https://www.schrodinger.com/downloads/releases. You can learn more about the KNIME extension new features from https://www.schrodinger.com/knimeworkflows/KNIME_newfeatures.pdf. Here are the major enhancements in this quarterly release:
• Includes the latest version of KNIME (v4.3.2)
• New Ligand alignment node
KNIME in LiveDesign:
• Generic protocols
- More arguments fields to control the workflow
- Control the computationally expensive calculation distribution
• Upload as LD model node
- By default in the project that is set in the Preferences
- A surface can be added to a receptor-ligand complex column
- The models can also be uploaded from Maestro
• New LiveDesign connection node used as input for the Import and export to LiveDesignnodes
The corresponding workflow examples and KNIME LiveDesign models are available on schroedinger/Workflow_examples – KNIME Community Hub and schroedinger/LiveDesign_models – KNIME Community Hub
• General - Ligand alignment : new node usage
• Import and export from LiveDesign: uses LiveDesignConnection node
New and improved KNIME LiveDesign models:
• Binding pocket surface
• Low energy conformations
• Binding pose strain
• Ligand alignment with a cocrystallized reference
Jean-Christophe Mozziconacci
KNIME extension Product Manager at Schrödinger
and Ravikiran Kuppuraj
KNIME extension developer at Schrödinger
The Schrödinger software version 2021-3 has been released last week and is available for download: https://www.schrodinger.com/downloads/releases. You can learn more about the KNIME extension new features from https://www.schrodinger.com/knimeworkflows/KNIME_newfeatures.pdf.
To install our extension in KNIME 4.4 a dedicated zipped update site is required and available in: schroedinger/Public – Zipped_update_site – KNIME Hub
Here are the main enhancements which are in the integration with LiveDesign in this quarterly release:
• Upload as LiveDesign model node
- The extra argument and extra file fields are populated automatically
- The model folder can be set in the Preferences
• Model administration
- A new node lists the protocols and models deployed on a LiveDesign host
- Models can be archived using LiveDesign_admin.py script
Here are the major enhancements in this release:
• Includes the latest version of KNIME (v4.4.1)
• The Protein preparation workflow node uses the new Maestro panel
• Extra control on the Jaguar node calculations (eg atom constraints)
Run from LiveDesign:
• Upload workflows as protocols
• Protocol taking multiple columns as input
The Schrödinger software version 2022-2 has now been released and the new extension features are described in https://www.schrodinger.com/knimeworkflows/KNIME_newfeatures.pdf.
Here are the major enhancements:
• Includes the latest version of KNIME (v4.5.1)
Run from LiveDesign:
• New input from LiveDesign node capability makes it easier to create KNIME models taking input columns from LiveDesign and store testing scenarios
• Models based on the LiveDesign Column input protocol can now take 3D column(s) as input
• The Import from LiveDesign node now preserves LiveReport column order
• Capability to move models in bulk between folders for streamlined administration
The corresponding workflow examples and KNIME LiveDesign models are available on schroedinger/Workflow_examples – KNIME Hub and schroedinger/LiveDesign_models – KNIME Hub.
Jean-Christophe Mozziconacci
KNIME extension Product Manager at Schrödinger
and Ravikiran Kuppuraj
KNIME extension developer at Schrödinger
The Schrödinger software version 2022-3 has been released earlier this month and you can find details about the new features in https://www.schrodinger.com/knimeworkflows/KNIME_newfeatures.pdf. Here are the major enhancements:
• Schrödinger extensions are compatible with KNIME 4.6
• Create and apply ML models with new DeepAutoQSAR nodes
The corresponding workflow examples and KNIME LiveDesign models are available on schroedinger/Workflow_examples – KNIME Hub .
Jean-Christophe Mozziconacci
KNIME extension Product Manager at Schrödinger
and Ravikiran Kuppuraj
KNIME extension developer at Schrödinger
The Schrödinger software version 2022-4 has been recently released and you can find details about the new features in https://www.schrodinger.com/knimeworkflows/KNIME_newfeatures.pdf . Here are the major enhancements:
• Includes the latest version of KNIME (v4.6.1)
• The number of matches can now be controlled in the Phase screening node
In LiveDesign:
• When deploying a model the suitable KNIME protocol is chosen automatically and the latest version of the protocol uploaded
• Distribution of calculations is controlled from the model admin page
• Model changes from the LiveDesign Admin page can be preserved when overwriting an existing model
• A new administration node to move, archive and unarchive models
The Schrödinger software version 2023-1 has been released last week and here are the main enhancements in the KNIME extension:
• Support for KNIME (v4.7)
• Enhanced robustness of the Extract Properties node where new properties can now be included or excluded
• The LigPrep node now reads setting files exported from Maestro
• The new Protein Preparation Workflow node configuration panel is identical to Maestro’s
• Improvements to LiveDesign Import and Export nodes
- Move beyond ligands and proteins to import any 2D/3D structure into LiveDesign as generic entities
- Import entire LiveReports into KNIME for analysis
You can find details about these in https://www.schrodinger.com/knimeworkflows/KNIME_newfeatures.pdf .
Jean-Christophe Mozziconacci
KNIME extension Product Manager at Schrödinger
and Ravikiran Kuppuraj
KNIME extension developer at Schrödinger