Schrödinger Software Release

We are pleased to announce Schrödinger software release 2020-1, which is available for download now: https://www.schrodinger.com/downloads/releases. You can learn more about the KNIME extension new features in https://www.schrodinger.com/knimeworkflows/KNIME_newfeatures.pdf. Here are the major new features in this quarterly release:
• New node to upload workflows from a KNIME server to be run from LiveDesign
• Usability improvements of the Upload model to LiveDesign node
• New Export image to LiveDesign node
• Export to LiveDesign node can create an extra molecule column
• Job information for failing calculation diagnostics
• The reader nodes keep the navigation history

The corresponding workflow examples are available on https://hub.knime.com/jcmozzic/spaces/Public/latest/Schrodinger%20workflow%20examples including new and improved workflows:
• LiveDesign – Import and export - Export images of the molecule 2D rendering.
And Find related PDB structures workflow.
• Pharmacophore – Shape: investigate calculation failures with the Job control node
• Tools – Job control: a component with comprehensive output
• LiveDesign – Upload a group of workflows from a KNIME server
• LiveDesign – Upload as computational models

  • Schrodinger/KNIME installation check
  • Align LiveReport ligands on a reference ligand using Shape screening
  • Replace functional groups of each LiveReport ligand with bioisosteres, generating all the single replacements

Sincerely,

Jean-Christophe Mozziconacci

KNIME Product Manager at Schrödinger

2 Likes

We are pleased to announce Schrödinger software release 2020-2, which is available for download now: 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 new features in this quarterly release:
• The 3D structure type (hence the rendering) and execution mode (automatic/run for each cell) can be controlled in the Upload model to LiveDesign node
• Surfaces and images can be added to the LiveReport
• New Prime Macrocycle Conformation sampling node
• The Molecule reader node takes in cif format
• The Export image to LiveDesign node supports SVG images
• Some Components/Metanodes are available on the KNIME hub

The corresponding workflow examples are available on https://hub.knime.com/schroedinger/spaces/Public/latest/Schrodinger_workflow_examples including new and improved workflows and components:
• Components
- Membrane permeability
- Periodic descriptors
- Rendering: Atom representation, Display atoms, Residue information label
- Sequence converter, Excel to fasta
- Job control
• Workflows to be run in LiveDesign
- Docking, including a customized rendering of the binding site
- Docking and protein surface
- Ligand ESP surface
- Ligand property radar plot
- Low energy conformation
- Example running on a KNIME server
• LiveDesign – Import and export: a radar plot and 2D structure are added to the LiveReport as image columns
• Docking in the most similar binding site
• ADME – Physics-based Membrane Permeability
• Material Science – Periodic descriptors
• Tools – Debugging workflow: to help diagnosis installation and execution failures
• Workbench – Text cell parsing

Sincerely,

Jean-Christophe Mozziconacci
KNIME extension Product Manager at Schrödinger

1 Like