Schrodinger Knime-v61128

Schrodinger Knime-v61128 is a set of extensions for the KNIME Analytics Platform developed by Schrodinger, LLC. It integrates Schrodinger’s molecular modeling and cheminformatics capabilities into KNIME, enabling end-to-end, reproducible workflows for drug discovery and materials research. The toolkit provides KNIME nodes that wrap Schrodinger applications, so scientists can automate tasks such as ligand and protein preparation, virtual screening, docking, property prediction, and data curation within a visual, no-code/low-code environment.

Key capabilities:

• Seamless integration of Schrodinger tools into KNIME workflows, with support for batch processing and workflow automation.
• Access to licensed Schrodinger modules (for example, Glide, LigPrep, Epik, QikProp, and related tools), enabling docking, pKa/protomer enumeration, conformer generation, ADME property estimation, and more.
• Robust file interoperability, including common cheminformatics formats (e.g., SDF, SMILES) and Schrodinger’s Maestro formats (MAE/MAEGZ).
• Support for reproducible, shareable pipelines with clear data provenance and parameter control.
• Optional use of Schrodinger Job Control for scaling and queued execution when properly configured.

Typical use cases:

• Virtual screening and hit triage
• Lead optimization workflows
• ADME/Tox and physicochemical property prediction
• Structure-based and ligand-based modeling pipelines

Requirements:

• KNIME Analytics Platform (compatible version)
• A licensed and installed Schrodinger Suite matching the extension’s version
• Appropriate licenses for the specific Schrodinger modules used in the workflows

Schrodinger Knime-v61128 helps teams standardize and scale computational chemistry tasks inside KNIME, improving throughput, consistency, and collaboration across discovery projects.

Schrodinger Knime-v61128 is developed by Schrodinger LLC and is used by 3 users of Software Informer. The most popular version of this product among our users is 6.1.