Computational Supreme (COMP-S™)

Computational Supreme (COMP-S™) is Shantani’s proprietary docking based method for target identification of small molecules utilizing mining of historical ligand-target datasets. COMP-S™ technology is especially advantageous as it helps in:

    • Significantly narrowing down the list of targets to be validated; saving both time and resources
    • Assist in bringing selectivity during lead development /optimization

Working Principle

This computation bait-molecule-protein docking-based method relies on historical data-set that ‘X’ kind of molecular structure interacts with ‘Y’ kind of targets to provide ‘Z’ kind of phenotype. Specially designed data filters are used to study 2D/3D molecular structure and molecule-target pair linked functional pathways that leads to increased chance of rightful target identifications.

Workflow

In Computational Supreme (COMP-S™) workflow, the 2-D and 3-D structures of the ‘test-molecule’ along with this function is searched in historical databases for similarity. A custom based algorithm is developed for every specific molecule to compare it with historical data-set and based on the comparison score, targets identity is predicted.

Key Advantages

  • Utilizes Structural and Functional Features of ‘test-molecule’ when comparing historical database
  • Target deconvolution can be completed in 2-3 weeks.

Points of Consideration

  • Test-Molecule Structure Activity Relationship (SAR) information helps significantly in narrowing down its target

Frequently Asked Questions (FAQ’s)

lnformation on Test Molecule’s structure is required to initiate the computational studies.