Computational Supreme (COMP-S™) - Docking Based Target Identification

COMP-S™ is Shantani's proprietary method for target identification using mining of historical ligand-target data sets
[2D/3D molecular structure and molecule-target pair linked funtion based filter leading to increased chance of right target identifications.]


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.

Workflow

In COMP, the 2-D and 3-D structures of the ‘bait-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 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

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

References

Technical Note 1

(PDF, 484KB)

This note explains various steps involved in de-convoluting the right target(s) of small molecule by immobilizing the bait-molecule on solid support.

Application Note 1

(PDF, 172KB)

This note describes the application of the technology in identifying/de-convoluting true positive targets of a test-molecule BIS-III.

FAQs

Can Shantani help analyze the SAR for identifying a site on a molecule that can be derivatized without activity loss?
Yes, Shantani can synthesize the compound on case to case basis.
Can Shantani synthesize the primary amine derivatives?
Yes, Shantani can synthesize the compound on case to case basis.
We can provide primary amine derivatives but how much molecule typically is needed for a typical target deconvolution experiment?
Typically molecule provided in the range of 5-10 mg is sufficient enough for the purpose.
How much cell-lysate is needed? Can Shantani culture the cells?
We prefer that ~15 mg of protein(cell-lysate) is provided for the purpose. In case not, we can culture the cells and generate the required amount of cell-lysate as long as either seed-culture of the cell and culture protocol is provided OR commercial source for the same is located.