Tier 2

Enables large-scale batch Similarity Ensemble Approach (SEA) calculations against the ChEMBL library or other pre-made reference libraries.

Batch mode

License - 1 machine instance for an internally deployed Graphical SEA Tool.

Capabilities

  • 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.
Command-line interface (CLI)

Requirements

  • 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.


Purchase
Yearly
$2,495.00 $6,495.00 $19,900.00