Platform Architecture
LiteFold’s platform is built on three core pillars:AI Models
State-of-the-art machine learning models for structure prediction, binding affinity, and molecular generation.
Physics Simulations
High-performance molecular dynamics and quantum mechanics calculations for accurate predictions.
Automation
Rosalind AI orchestrates workflows, searches databases, and surfaces insights automatically.
Core Capabilities
Structure Prediction
Predict 3D structures of proteins, protein complexes, and protein-ligand systems with high accuracy.Supported Models
Supported Models
- AlphaFold2: Industry-leading protein structure prediction
- ESMFold: Fast structure prediction from protein language models
- RoseTTAFold: Alternative structure prediction with diverse conformations
- DiffDock: ML-based protein-ligand complex prediction
Key Features
Key Features
- Single and multi-chain protein prediction
- Protein-protein complex modeling
- Confidence scoring (pLDDT, PAE)
- Structure refinement and relaxation
- Batch processing for multiple sequences
Use Cases
Use Cases
- Target identification and validation
- Understanding protein function
- Predicting mutation effects
- Designing protein-protein interactions
Molecular Docking
Screen and dock small molecules against protein targets to identify binding modes and affinities.Docking Methods
Docking Methods
- Rigid Docking: Fast screening for large libraries
- Flexible Docking: Account for protein and ligand flexibility
- Ensemble Docking: Multiple protein conformations
- Covalent Docking: Model covalent bond formation
Scoring Functions
Scoring Functions
- Classical force fields (Vina, AutoDock)
- ML-based scoring (Gnina, RTMScore)
- Consensus scoring for improved accuracy
- Custom scoring functions
Virtual Screening
Virtual Screening
- Screen millions of compounds in parallel
- Filter by drug-likeness (Lipinski, Veber)
- ADMET prediction and filtering
- Similarity and substructure searches
Molecular Dynamics
Run MD simulations at scale to study protein dynamics, validate binding, and calculate free energies.Simulation Types
Simulation Types
- Classical MD: AMBER, CHARMM, OPLS force fields
- Enhanced Sampling: Metadynamics, replica exchange
- Free Energy Calculations: FEP, TI, MM-PBSA
- Quantum MD: QM/MM hybrid simulations
Analysis Tools
Analysis Tools
- RMSD/RMSF analysis
- Hydrogen bond and contact analysis
- Principal component analysis (PCA)
- Binding free energy decomposition
- Trajectory visualization
Scale and Performance
Scale and Performance
- GPU-accelerated simulations
- Parallel trajectory generation
- Automatic equilibration protocols
- Cloud-based scalable compute
De Novo Design
Generate novel molecules optimized for your target using generative AI and structure-based design.Generation Methods
Generation Methods
- Pocket-based Design: Generate molecules to fit binding sites
- Scaffold Hopping: Create novel scaffolds with similar activity
- Fragment Growing: Grow molecules from seed fragments
- Structure-based Optimization: Optimize existing compounds
Generative Models
Generative Models
- Diffusion models (DiffSBDD, TargetDiff)
- Graph neural networks
- Transformer-based generators
- Reinforcement learning optimization
Filtering and Scoring
Filtering and Scoring
- Synthetic accessibility scoring
- ADMET property prediction
- Multi-objective optimization
- Diversity selection
Rosalind AI Co-Scientist
Your AI research assistant that automates workflows and provides intelligent insights.Database Integration
Database Integration
- Search PDB, UniProt, ChEMBL databases
- Literature mining and summarization
- Known inhibitor and ligand databases
- Experimental data retrieval
Workflow Automation
Workflow Automation
- Auto-configure experiments based on targets
- Suggest optimal parameters and methods
- Chain multiple analysis steps
- Report generation and visualization
Intelligent Insights
Intelligent Insights
- Identify similar proteins and ligands
- Suggest alternative approaches
- Explain results in natural language
- Recommend next experiments
Synthetic Route Planning
Plan and optimize synthetic pathways for candidate molecules using AI-powered retrosynthesis.- One-step and multi-step retrosynthesis
- Reaction condition prediction
- Route scoring and ranking
- Commercial availability checking
- Cost estimation
Platform Features
Collaboration Tools
Project Sharing
Share projects with team members and collaborators with granular permissions.
Version Control
Track changes to experiments and roll back to previous versions.
Commenting
Annotate results and discuss findings directly in the platform.
Export & Integration
Export data in standard formats (PDB, SDF, CSV) and integrate with external tools.
Visualization
- 3D Molecular Viewer: Interactive WebGL-based viewer with customizable rendering
- 2D Chemical Drawing: Visualize and edit chemical structures
- Plot Generation: Create publication-ready plots and charts
- Trajectory Animation: Animate MD trajectories and conformational changes
Data Management
- Cloud Storage: Secure storage for all your project data
- Automated Backups: Regular backups with point-in-time recovery
- Data Organization: Tag and organize experiments with custom metadata
- Search: Full-text search across all projects and experiments
Security and Compliance
Data Privacy
Your data is encrypted at rest and in transit. We never share your research data.
Access Control
Role-based access control with SSO support for enterprise customers.
Compliance
SOC 2 Type II certified, GDPR compliant, and HIPAA ready.
Audit Logs
Complete audit trails for all actions in the platform.
Performance and Scale
LiteFold is designed to handle projects of any size:- High Throughput: Screen millions of compounds in hours
- Parallel Processing: Run multiple experiments simultaneously
- Auto-scaling: Compute resources scale automatically based on demand
- Global Infrastructure: Low-latency access from anywhere in the world
Pricing
LiteFold offers flexible pricing to suit teams of all sizes:- Free Tier: Perfect for learning and small projects
- Researcher: For individual researchers and small labs
- Team: For research groups and biotech companies
- Enterprise: For large organizations with custom needs
View Pricing
See detailed pricing and feature comparison
Next Steps
Quickstart Guide
Run your first experiment in minutes
Drug Discovery Workflow
Learn end-to-end drug discovery workflows
API Documentation
Integrate LiteFold into your existing pipelines
Community Forum
Connect with other researchers