QUELO

QUELO, developed by QSimulate, is a next-generation computational drug lead optimization platform powered by quantum mechanics. It is designed for computational chemists and drug discovery teams seeking the highest accuracy in binding affinity predictions, offering a more cost-effective alternative to other commercial solutions on the market.

By applying quantum mechanics directly to free energy perturbation (FEP) calculations, QUELO enables accurate simulation of challenging molecular systems that have historically been difficult to model reliably. It is positioned as the world's leading computational lead optimization solution, combining scientific rigor with practical throughput for real-world drug discovery pipelines.

Core Capabilities

• Applies quantum mechanics directly to drug binding affinity predictions using free energy perturbation (FEP)
• Enables accurate simulation of systems with highly polarizable functional groups
• Supports charged ligands, metalloprotein targets, covalent binders, and RNA targets — challenging systems where classical methods fall short
• Delivers quantum-level accuracy that was previously inaccessible for routine lead optimization workflows

Performance and Throughput

• Screens more than 25 ligands per day using quantum mechanics on eight L40S GPUs
• Combines scientific breakthroughs, algorithmic innovation, and advanced software engineering to dramatically reduce the computational cost of quantum mechanical simulation
• Makes quantum accuracy practical and scalable for drug discovery campaigns without prohibitive compute overhead

Validated Use Cases and User Feedback

• Used by Psivant Therapeutics, where QUELO FEP and QuantumFP have been integrated into a physics-based discovery platform for small molecule therapeutics
• Adopted by Alterome Therapeutics for drug discovery campaigns, with noted performance in dynamics-based relative binding free energy (RBFE) calculations against challenging targets
• Deployed at Architect Therapeutics, where QUELO has helped significantly enhance biochemical potency in difficult systems and enabled efficient prioritization of compounds with stronger predicted binding affinity

QUELO is developed and distributed by QSimulate, headquartered in Boston, MA. The platform is supported by additional resources including brochures, whitepapers, and webinars, and is available for evaluation through direct engagement with the QSimulate team.