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:
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.
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.