QSP Life

Unique quantum-powered methods for drug discovery and optimization

Check out our new QSP Knowledge Base!

Knowledge Base

Quantum mechanics is empowering the next generation of drug discovery.

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

QSimulate Life Science

Products & Features

QUELO

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.
QuantumFP
QuValent

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.

Peptide lead optimization with machine learning force fields

Machine learning is used to generate molecular models that deliver quantum mechanical precision to long-timescale molecular dynamics simulations. These force fields achieve quantum level accuracy at a lower cost.
Machine Learning Force Field

Platform Utilities

ProtClean

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: Fast and consistent ligand preparation

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.
LigClean