01 Software
XFEP: Free energy perturbation (FEP) calculations at your fingertips
Screen more for less, without compromising quality.
- De Novo molecular generation Creates novel compounds from scratch, facilitating innovative drug discovery.
02
Overview
Easy-to-use software for rapid FEP calculations using cloud computing
- Submission screen
FEP is widely used to predict affinity prediction between candidate compounds and their biological targets. However, high costs, long waiting time, limited scalability, and breadth of application scenarios are limiting factors.
To overcome these problems, we have developed XFEP, a scalable cloud computing platform for both relative and absolute free energy predictions using optimized simulation protocols.
- Results screen
03
Key features
Accurate quantum-based ligand binding prediction
utilizes proprietary force field allowing for more accurate predictions
Robust GPU power and parallel computation
Leverages extensive computational resources with optimized codes to handle large-scale simulations with less computation resources
Rapid binding affinity assessment
Capable of evaluating over 1,000 binding interactions in a single week
Locally deployed or cloud-based
Offer both types of software to fit your needs
04
Case Studies
05
Testimonials
Screen more for less with XFEP
Affordable & efficient FEP calculations at your fingertips. Ready to start?
