Tier 1

Enables rapid, local Similarity Ensemble Approach (SEA) calculations on a molecule-by-molecule basis against the annotated ligands of a target library.

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

Capabilities

  • On a molecule-by-molecule basis, query the predicted likelihood of binding of any molecule to a curated set of targets from the current ChEMBL public reference database. Predictions are listed by p-value, with smaller p-values indicating greater similarity between the query compound and the set of annotated ligands for that target. Known actives are denoted by a Tanimoto coefficient (Tc) of 1.00.
  • Graphical viewer displays the reference ligands used for any target prediction, sorted by their ECFP4 Tc similarity to the query molecule.
  • Export each molecule’s full list of SEA-predicted targets to an Excel CSV file.
  • Export an annotated target’s full list of reference ligands (molecular structures and Tanimoto coefficients relative to query) to Excel or other software that reads CSV files.
  • Choose from either ECFP4 or path-based RDKit fingerprints.
  • Secure software runs internally at client site, with no need to retrieve or contact external sites.

Requirements

  • Operating System - Windows XP/7.
  • Minimum RAM - 1 GB.

Expected use case

Query compounds one-at-a-time against the annotated ligands of a target library . Assess mechanism of action of phenotypic hits.


Non-commercial, Academic Use Prices

Purchase
Monthly Quarterly Yearly
$195.00 $495.00 $1,395.00