Unique quantum-powered methods for drug discovery and optimization

Quantum mechanics is empowering the next generation of drug discovery.

QSimulate's scientific expertise & proprietary technology is uniquely positioned to spearhead this transition.

Features & Functions


QUELO: Next generation drug discovery enabled by QM-powered FEP

By rigorously integrating quantum mechanics with free energy calculations, QUELO avoids the inaccuracies and limitations of molecular mechanics without any sacrifices or shortcuts in the validated FEP approach.

Rapid-throughput quantum-based assessment of covalent binders at scale

Quantum mechanics can readily evaluate the effects of covalent bond formation utilizing automated approaches that can be integrated into dock scoring, AI/ML workflows, and applied toward goals such as warhead tuning.

Triage diverse binders using quantum mechanics for full ligand/protein systems

Our unique implementation makes it possible–for the first time–to run quantum mechanics calculations for large ligand/protein systems of thousands of atoms. With this approach, we can successfully address the very difficult problem of scoring diverse binders to a common receptor.

Simplified development of focused ML/DFT force fields

Machine learning is used to create a force field that can run long-timescale molecular dynamics simulations with quantum mechanics precision, focused on the atom types necessary for the molecules you wish to study. Our platform makes it possible to develop and implement these force fields using fault-tolerant cloud workflows.