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

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

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.

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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.

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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 developed an approach that can address questions related to binding, specificity, and warhead tuning that apply to both types of binding. It’s the first and only accurate integrated platform available for this type of work.This new offering enables quantum-based relative free energy calculations for both covalent and non-covalent ligands, and can automatically characterize the energetics associated with the formation of a covalent bond.”

QuValent is the newest addition to QSP Life, a growing collection of computational products and utilities based on quantum mechanics.The existing solutions include QUELO for small molecule lead optimization and QuantumFP for molecular fingerprinting.

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