Enables large-scale batch Similarity Ensemble Approach (SEA) calculations against the ChEMBL library or other pre-made reference libraries.
License - 1 machine instance for an internally deployed Graphical SEA Tool.
- Includes all Primary capabilities and use cases.
- Allows batch SEA queries across entire molecular datasets via a graphical user interface that reads and writes standard structure files.
- Input: (1) SDF; (2) SMILES.
- Output: Excel (CSV) file of all SEA target predictions.
- Supported SEA Reference Libraries: (1) Standard ChEMBL SEA libraries (included, with periodic updates available for download); (2) Custom libraries generated by academic partners (e.g., the transporter set from Shoichet lab); and (3) Custom libraries generated by Tier 3 users within the same commercial organization.
- Underlying molecular descriptors: ECFP and path-based, via RDKit.
- Full command-line interface for rapid use.
- Operating System - Windows XP/7.
- Minimum RAM - 1 GB.
Expected use case
Up to 10,000 compounds queried at a time against a 2500 target panel. Find mechanism of action, avoid toxicity liabilities downstream for an entire campaign.