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QSP® Life
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.
Our technology is proven with two dozen pharma partners and growing.
Learn more.
Products & Features
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.
QuantumFP: High-throughput Quantum Fingerprinting for Drug-like Molecules
Optimized for the scalability of cloud computing resources and designed to efficiently generate quantum mechanical fingerprint data for large machine learning models. It automates the labor-intensive and error-prone aspects of the process used to generate quantum data at scale.
QuValent: Quantum-based optimization for covalent binders
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.
With QuaiPa you can harness AI to create reliable QM-defined force field specifically optimized for the peptide of interest. And you can generate that force field in seconds.
“We believe that a rigorous quantum mechanical treatment of molecules will play a pivotal role in the future of drug discovery. QSimulate is at the forefront of developing QM-based tools that are transforming how we approach pharma research. We're thrilled to collaborate with them and integrate QUELO FEP and QuantumFP into our physics-based discovery platform to push the boundaries of what's possible in small molecule therapeutics.”
“We at Alterome have been pleased with the performance of the QUELO suite in our drug discovery campaigns. Furthermore, the ability to incorporate quantum mechanics into dynamics-based relative free energy methods bodes well for increasing the predictive accuracy of RBFE calculations against challenging targets.”
“At Architect Therapeutics, we believe that computer-aided drug design is essential for accelerating the discovery of novel drugs. We are thrilled to integrate QSimulate's advanced physics-based models into our research. Their QUELO FEP calculations offer a precise and efficient approach which can enhance our lead optimization efforts.”
Helen van Aggelen
Associate Director, Data Science & Machine Learning, Septerna
“QSimulate empowers us with scalable, high-quality quantum chemistry calculations, seamlessly integrating them into our workflows.”
Platform Utilities
ProtClean: AI powered protein preparation
Get your protein prep right, every time. Thanks to our AI-powered protein prep tool, you can now easily clean your PDB files in no time. With QSP Life integration, moving files from one tool to another has never been easier.
LigClean speeds up the process of preparing 3D ligand structures required as input for QUELO and other QSP modules through automated conformer generation and alignment to a reference ligand with a receptor bound structure.