QuValent: First-of-Its-Kind Covalent Inhibitor Design Using Quantum Mechanics – Press Release

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QuValent is an innovative product delivering automated and accurate quantum computational tools for covalent drug discovery.

BOSTON, Aug.7, 2023 /PRNewswire-PRWeb/ — Quantum Simulation Technologies, Inc. (QSimulate) announces the launch of QuValent as part of the QSP Life platform. QuValent harnesses the power of quantum mechanics to expedite covalent ligand discovery. Where common molecular mechanics tools fail due to the intrinsically quantum nature of bond formation processes, QuValent succeeds in accelerating hit-to-lead chemistry optimization of covalent ligands.

Computational methods have drastically improved non-covalent drug discovery. However, although covalent drugs comprise about 30% of marketed drug ligands, there remains an inability of computer-aided approaches to drive covalent drug programs forward. The fundamental barrier is that the reactions that drive covalent binding require a quantum mechanical description of these systems. And until now, the tools to provide that description have been too slow, too hard to use, and too unreliable.

QuValent eliminates those barriers by employing quantum mechanics to fully characterize binding between the ligand and protein, including pre-orientation, bond formation, transition state analysis, and formation of the adduct. This type of characterization is essential for reliable computationally-directed design and has, until now, been missing from pharmaceutical discovery pipelines.

Starting with a proprietary quantum mechanics engine that makes it possible to perform these calculations at unprecedented speeds on commodity computing platforms, QSimulate has developed a platform that addresses the unmet needs for computational tools to study covalent molecules and to improve significantly the speed with which covalent drug candidates are identified.

David Pearlman, VP of product, notes, “Covalent ligands can bind both reversibly and irreversibly, and understanding both types is critical to the field. We’ve…

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