MUMBAI, India, Aug. 17 -- Intellectual Property India has published a patent application (202641096009 A) filed by Manan Bhargavi; Sanskriti Kumari; Egala Bhargavi; Sarita Rajender Potlapally; and Revanth Bathula on August 08, 2026, for Computer-Implemented Method For Identifying Epidermal Growth Factor Receptor Inhibitors Using Computational Screening.
Inventors include Manan Bhargavi; Sanskriti Kumari; Egala Bhargavi; Sarita Rajender Potlapally; and Revanth Bathula.
The application for the patent was published on August 14, 2026, under issue no. 33/2026.
Abstract: The present invention relates to a computer-implemented method for identifying candidate Epidermal Growth Factor Receptor (EGFR) inhibitors using an integrated computational workflow. The method comprises preparation of the EGFR protein structure and ligand library, hierarchical virtual screening using High Throughput Virtual Screening (HTVS), Standard Precision (SP), and Extra Precision (XP) molecular docking, followed by binding free-energy estimation using Prime MM-GBSA. Selected compounds are further evaluated through pharmacokinetic prediction, Density Functional Theory calculations to determine electronic properties and chemical reactivity, and Normal Mode Analysis-based molecular simulation to assess structural stability of protein-ligand complexes. The integrated workflow prioritizes compounds exhibiting favorable docking scores, binding energies, drug-like properties, electronic characteristics, and stable molecular interactions with EGFR. The identified candidate compounds are suitable for subsequent experimental validation and may facilitate efficient discovery of novel EGFR inhibitor lead molecules for pharmaceutical research and anticancer drug development.
Disclaimer: Curated by HT Syndication.
