MUMBAI, India, Aug. 10 -- Intellectual Property India has published a patent application (202641091196 A) filed by M S Ramaiah College Of Arts, Science And Commerce-Autonomous on July 27, 2026, for A Method And A System For Automated Molecular Optimization Of A Therapeutic Compound.
Inventors include Arkaprabha Deb; Shriya Gejjehalli; Riddhi R Chandraghatgi; Dr. Swetha P; Sanjay Prasad; Soumya Satyanand Shanbhag; and Dr. Vemula Vani.
The application for the patent was published on July 31, 2026, under issue no. 31/2026.
Abstract: A METHOD AND A SYSTEM FOR AUTOMATED MOLECULAR OPTIMIZATION OF A THERAPEUTIC COMPOUND The present invention relates to a computer-implemented method and system for automated molecular optimization of therapeutic compounds. Structural data representing a target biological receptor and a parent ligand are processed to isolate multiple receptor conformations representing receptor flexibility. Unoccupied spatial regions adjacent to the parent ligand are identified to generate spatial growth vectors that guide geometry-based selection of molecular fragments from a fragment library. Selected fragments are computationally integrated with the parent ligand to generate chemically valid modified conjugates, which undergo physicochemical validation. Receptor-specific thermodynamic evaluation parameters are independently generated for each receptor conformation, and validated modified conjugates are evaluated across the receptor conformational ensemble to determine thermodynamic binding characteristics. The modified conjugates are prioritized based on the evaluation results to identify optimized therapeutic candidates exhibiting improved binding performance and structural robustness. Fig. 2 is the representative figure.
Disclaimer: Curated by HT Syndication.
