Hermite®
Integrated platform of ready-to-use tools for hit discovery and lead optimization — powered by AI, physics and high-performance computing
Get results 10–100× faster than traditional tools by leveraging GPU acceleration, proprietary ML models, and parallel computing.
Run simulations instantly via any browser — no installation or coding required. Streamlined, intuitive 3D visualization and drag-and-drop workflows.
Scale from single-node experiments to enterprise-level workloads with AWS-based infrastructure and dynamically optimized compute costs.
Enterprise-grade security with end-to-end encryption, role-based access controls, and compliance-ready environments.
Lead Optimization
Free energy perturbation (FEP) predicts drug-target binding affinities at ±1 kcal/mol – a gold standard for lead optimization. While traditional FEP tools are often costly, complex, and inaccessible to non-experts, Hermite® Uni-FEP delivers industry-leading performance in an easy-to-use solution for beginners and experts alike.
High-PerformanceAccurately predict binding affinity in as little as 4 hours.
Evaluate up to 1,000 compounds daily via parallel cloud computing.
RobustValidated across 100+ systems and 100,000+ perturbation pairs*.
99%+ success rate for common use cases.
50% less manual intervention for complex systems.
User-FriendlyEnd-to-end workflow with graphical interfaces tailor-made for FEP calculations.
Set up and run first task in 10 min for beginners; customizable for experts.
Intuitive and Integrated Workflow
Import from local files or built-in libraries
Automated protein & ligand preparation
Interactive 3D visualization & editing
Auto-generated perturbation graphs
Manual graph & atom-mapping adjustment
One-click submission with advanced parameters
Real-time progress tracking
Comprehensive analysis & error profiling
Exportable reports in multiple formats
Engineered for Precision & Scale
Customized GAFF2, supplemented by proprietary ML potential for an on-the-fly dihedral angle scanning and force field optimization workflow to tackle novel chemical structures. See our publications for details
REST2,Water Swap MC (buried water), Terminal Flip MC (multi-conformational ends), Conformation Exchange MC (macrocyclic)
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Retrospective validation: 74% prediction within ±1 kcal/mol
compared with experiment.
Type of Tasks Supported
Use Cases
Flexible Pricing for Every Team
We're committed to collaborating on a plan that best suits your team’s need and goals.
Per perturbation pair pricing: Flat rate with volume discounts available.
No upfront commitment: Purchase credits, use as needed, and top up anytime.
Transparent billing: Only pay for completed calculations.
No limitation on bandwidth: Run 1,000+ tasks concurrently.
All-inclusive pricing: Save $$ vs. maintaining in-house clusters or private cloud.
Flexible deployment: Use our SaaS platform or deploy on private cloud.
Special rates: Tailored to grant budgets and collaborative projects.
Free training: Onboarding workshops and ad-hoc training sessions.
Virtual Screening Workflow
With the rapid expansion of modern chemical libraries, virtual screening has become an essential tool for hit discovery. Uni-VSW offers a 12-step workflow for researchers to efficiently prioritize and evaluate vast chemical spaces, and screen up to 100 million molecules in a single day.
ADME/T Property Prediction
Low-data scenarios and demanding model (re-)building processes are bottlenecks for the widespread use of ML, especially among smaller biotechs. Uni-QSAR leverages our Uni-Mol pre-trained model to achieve high prediction accuracy and out-of-distribution prediction, even with minimal data.
See Our Platforms in Action
Our mission is to democratize computational drug discovery tools and empower researchers and organizations worldwide.