QUELO: Revolutionizing Drug Lead Optimization using Next Generation Quantum Mechanics

BOSTON (PRWEB) September 29, 2022

Quantum Simulation Technologies, Inc. (QSimulate) announces the immediate availability of QUELO, enabling quantum-enhanced lead optimization of small-molecule drugs by direct application of quantum mechanics (QM) to free energy perturbation (FEP). QUELO's QM-based methods are revolutionizing computational drug design by improving the predictions of how well drug molecules bind with proteins. These innovations allow, for the first time, accurate binding predictions for important drug classes such as drugs that bind to metalloproteins, drugs that include halogen atoms, drugs that act covalently, and drugs where polarization effects are critical.

Industry veteran Yax Sun, co-founder and CTO of QuantX Biosciences, notes, "Free energy calculations depend on both an accurate energy function and sufficient phase space sampling. Pure QM methods are often limited in statistical sampling, while molecular mechanics-based FEP can suffer from force field inaccuracies. QM-based FEP from QSimulate is an exciting new technology that attempts to address both challenges."

Govinda Bhisetti, Vice President and Head of Computational Chemistry at Cellarity, another longtime pharmaceutical leader with many years of FEP experience, is enthusiastic: "Accurate calculation of binding free energies of ligand-protein complexes is crucial for the success of structure-based drug design. Recent developments in faster MD simulations that allow equilibrium sampling of the phase space with better molecular mechanics forcefields improved accuracy of Free Energy Perturbation (FEP) calculations." He adds, "However, these calculations are not as accurate as needed for many cases as they use molecular mechanics based forcefields that provide only an approximate description of molecular interactions. Using quantum mechanics to describe protein-ligand interactions has the potential to dramatically improve the accuracy of binding energy calculations."

David Pearlman, VP of Product at QSimulate, who has worked in the field of computational drug discovery, including FEP, for more than 40 years notes, "After decades of working in the industry, waiting for this type of breakthrough, I’m proud to now be a part of the solution. I’m incredibly excited to be a part of the team ushering in the future of computational drug discovery."

QUELO is part of QSimulate's broad initiative to use quantum mechanics to fundamentally improve the applicability, reliability, and value of computational methods in all facets of drug discovery, from small molecules to biologics. Interested organizations can contact QSimulate's business development department with questions.

About QSimulate

Founded in 2019 and headquartered in Boston, MA, QSimulate is a leader in quantum simulation technology for industry research and development. The company offers a range of products and services designed to leverage the power of quantum mechanics to solve industrial-scale problems like never before. To learn more, visit https://qsimulate.com/, or contact QSimulate at [email protected].

Media ContactTrevor Barsamian, Director of Business [email protected]

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