QuantumFP

Accelerating AI Drug Discovery with Quantum Fingerprinting.

QuantumFP: Quantum Mechanical 3D Fingerprinting

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. Transform 2D representations to 3D structures with ease, and generate quantum mechanical data for large machine learning models through our automated workflow. Feed ML models a higher volume of data with quantum accuracy!

QuantumFP Features

Accurate

When it comes to accuracy, quantum-driven 3D characterization is the way to go. Quantum mechanics has proven to be more reliable in identifying correct low-energy conformers and provides a wider array of descriptors that molecular mechanics simply can't touch.

Fast

With just one click, generate 3D structures for millions of compounds. What's more? The quantum mechanical properties are included in the output for each one.

Affordable

Budget-savvy? We've got you covered. QSimulate’s software platform is optimized for less expensive "spot instance" computing. Calculate vast quantities of data for significantly less than wet lab experiments.

QuantumFP by the numbers

Throughput>30,000,000 conformers per day
Computing cost$15 per 30,000 conformers (1K molecule, 30 conf each)
Success rate>99.9994% (measured on ~1,000,000 molecules)
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QuantumFP

Accelerating Drug Discovery with Quantum Fingerprinting

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