XFEP
High-accuracy free energy calculation for predicting protein-ligand binding.
Executive Summary
XFEP by XtalPi is an advanced free energy perturbation (FEP) platform designed for high-accuracy prediction of protein-ligand binding affinities. Leveraging a combination of artificial intelligence (AI) and quantum physics, XFEP streamlines critical stages of drug discovery and development by providing precise in-silico calculations. It is an integral part of XtalPi's broader AI drug discovery ecosystem, which also incorporates robotics for accelerated research. The platform offers an end-to-end solution, encompassing the entire workflow from parameter customization to the final FEP calculation. XFEP's innovative active learning-driven accelerated computing technology enables the efficient screening of vast chemical spaces, including trillion-scale molecular libraries. This capability significantly enhances the speed and accuracy of identifying and optimizing potential drug candidates. XFEP supports various applications within drug discovery, such as hit discovery, focused library design, and lead optimization. Its adaptability is demonstrated by its deployment as a localized platform for major pharmaceutical partners, including Pfizer, where it is tailored to specific chemical spaces and integrated into existing R&D workflows.
Use Cases
- Predicting protein-ligand binding affinities with high accuracy
- Accelerating hit discovery and lead optimization in drug development
- Designing focused chemical libraries for targeted research
- Streamlining in-silico molecular generation and screening processes
- Customizing and deploying FEP calculation workflows for specific research needs
Features
Visibility
- Binding Prediction Visualizations: Display of predicted binding affinities and molecular interaction data for clear understanding.
- Workflow Monitoring: Overview of calculation progress and status within the end-to-end FEP workflow.
Intelligence
- High-Accuracy FEP Calculations: Utilizes quantum physics and AI for precise free energy perturbation calculations, enhancing prediction reliability.
- Accelerated Chemical Space Screening: Active learning-driven AI technology enables rapid and efficient screening of trillion-scale chemical spaces.
- In-Silico Molecular Optimization: Supports virtual molecular generation and screening for lead optimization and focused library design.
- Parameter Customization: Allows users to tailor computational parameters to specific project requirements for optimal results.
Technical Specifications
- Architecture
- Quantum physics-based, AI-powered, and robotics-driven platform leveraging cloud computing for accelerated calculations and high-throughput screening.
- Deployment
- Hybrid (SaaS with localized deployment options for enterprise clients)
- API Available
- No
AI/ML Stack
- Active learning
- Quantum physics-based AI models
Pricing
- Model
- Subscription-based (enterprise solutions)
- Starting Price
- Contact sales
- Target Customer
- Enterprise,Mid-Market
- Free Trial
- No
About XtalPi
XtalPi is a publicly listed biotechnology company that leverages AI, quantum physics, and robotics to accelerate drug discovery and materials research. They provide integrated solutions to streamline R&D processes, reducing time and waste in developing new therapies.