Ai-driven molecular design to inhibit protein-protein interactions
Leveraging NVIDIA's EquiDock, this AI-based solution designs bifunctional small molecules targeting both active sites and protein-protein interfaces to disrupt interactions, accelerating PPI inhibitor discovery for therapeutics.
Overview
This innovative solution harnesses the power of NVIDIA's EquiDock deep learning model to design bifunctional small molecules that can modulate protein functions and disrupt protein-protein interactions (PPI). By utilizing structural information about protein interfaces and binding pockets, this AI-driven approach offers a faster and more precise methodology for discovering potent PPI inhibitors, which are crucial for therapeutic development.
Technical specifications
Key features:
- Utilizes NVIDIA's EquiDock deep learning model for protein-ligand docking
- Accounts for protein and ligand flexibility, improving binding mode predictions
- Targets two distinct protein sites: the active site and the protein-protein interface
- Enhances drug discovery efficiency by enabling structure-based virtual screening
Validation procedures include:
- Biolayer Interferometry (BLI) for real-time binding affinity measurement
- Fluorescence Polarization (FP) to assess disruption of protein-protein interactions
- Cellular Thermal Shift Assay (CETSA) to evaluate changes in protein stability
- Western Blotting to analyze protein expression and signaling pathway effects
Technology readiness level
Currently at Technology Readiness Level 3, this solution has been validated in initial studies and is poised for further development and testing in various therapeutic applications.
About R.V. College of Engineering
RV College of Engineering (RVCE) is an autonomous, self‑financing engineering institution in Bengaluru, affiliated to Visvesvaraya Technological University and accredited NAAC A+. It connects to industry through an active Industry Institute Interaction Cell, 150+ MoUs, and co‑located, industry‑sponsored labs and Centers of Excellence that enable joint training, prototyping, and upskilling on campus. Proximity to Bengaluru’s technology cluster supports internships, capstone co‑supervision, and consultancy engagements throughout the year. Research here is supported by competitive national programs and industry, including DRDO/NRB, AICTE, and ISRO collaborations. An IP Coordination Cell, together with incubation resources and a student‑run Entrepreneurship Development Cell, assists with patenting, licensing, and venture formation.
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