Schrödinger software release

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 https://hub.knime.com/schroedinger/spaces/Workflow_examples/latest and https://hub.knime.com/schroedinger/spaces/LiveDesign_models/latest:
• 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

2 Likes

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

The corresponding workflow examples and KNIME LiveDesign models are available on schroedinger/Workflow_examples – KNIME Hub and https://hub.knime.com/schroedinger/spaces/LiveDesign_models/latest:
• LiveDesign - Administration - List models and protocols
Improved KNIME LiveDesign models:
• Low energy conformations
• Ligand alignment with a pharmacophore

Jean-Christophe Mozziconacci
KNIME extension Product Manager at Schrödinger
and Ravikiran Kuppuraj
KNIME extension developer at Schrödinger

2 Likes

The Schrödinger software version 2021-4 has been released earlier 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 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 corresponding workflow examples and KNIME LiveDesign models are available on schroedinger/Workflow_examples – KNIME Hub and https://hub.knime.com/schroedinger/spaces/LiveDesign_models/latest:
• Protein – Structure and sequence descriptors
• LiveDesign model – Cheminformatics – Biased diversity selection using the score erosion algorithm
• LiveDesign model – Cheminformatics – Highlight substructure
Feel free to send questions, feedback and requests for enhancement to help@schrodinger.com.

Jean-Christophe Mozziconacci
KNIME extension Product Manager at Schrödinger
and Ravikiran Kuppuraj
KNIME extension developer at Schrödinger

The Schrödinger software version 2022-1 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.

Here are the major enhancements in this release:

• New 2D Sketcher node

Run from LiveDesign:

• Export to LiveDesign node can export the whole table. So model results can be stored in new LiveReport(s)

• The model output columns can contain files (eg with pdf)

• Store the executed workflow in a LiveReport column for easier debugging

The corresponding workflow examples and KNIME LiveDesign models are available on schroedinger/Workflow_examples – KNIME Hub and https://hub.knime.com/schroedinger/spaces/LiveDesign_models/latest:

• Docking – PIPER

• LiveDesign model – Bioisostere replacement: output in new LiveReports

As usual feel free to send questions, feedback and requests for enhancement to help@schrodinger.com.

Jean-Christophe Mozziconacci

KNIME extension Product Manager at Schrödinger

and Ravikiran Kuppuraj

KNIME extension developer at Schrödinger

1 Like

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