🏆 FEP Open Challenge - Join the Benchmarking Initiative!

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🔬 What is the FEP Open Challenge?

The FEP Open Challenge is a long-term initiative hosted in the Uni-FEP-Benchmarks repository. We invite researchers to test the accuracy and stability of Uni-FEP in free energy calculations. If you have concerns about FEP performance, we encourage you to use your own publicly available datasets or published data for comparison.

📌 Submit a test case and get FREE Uni-FEP compute credits!
📌 Help build an open, fair, and transparent benchmark dataset!

📈 Why Participate?

• 🆓 Validate Uni-FEP’s Accuracy: Directly test and verify the precision and stability of Uni-FEP against your own data.
• 🔍 Benchmarking transparency – Contribute to a growing open dataset and help the community evaluate FEP performance.
• 🎁 Rewards:
  • Basic Reward: Publicly post a comparison of Uni-FEP results with those of another commercial FEP tool for the same system (via a blog, X (Twitter), LinkedIn, preprint, or journal article) to receive^* a $50 Amazon Gift Card.
  • Additional Reward: If your published results clearly show that the other commercial FEP tool significantly outperforms Uni-FEP, we will, upon verification, award an additional $50 Amazon Gift Card as a token of our appreciation.
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🚀 How to Participate

1. Submit your test case as a GitHub Issue using the FEP Open Challenge Submission Template.
2. Provide a protein structure, reference ligand, and dataset file.
3. Our team will review your submission and perform the FEP calculations, then return the results to you.

🎯 Expected Outcomes

• 📊 Community-Driven Benchmark Dataset: Aim to accumulate over 1,000 benchmark systems by 2025.
• 🔬 FEP Performance Validation: Validate FEP accuracy and stability across different targets and molecular classes.
• 🚀 Methodological Advancements: Contribute to the improvement of FEP and affinity prediction methodologies for drug discovery.

📢 Join the Discussion!

💬 Share your thoughts below:

• Your test case ideas
• Questions about dataset formatting
• Any challenges you’ve encountered with FEP calculations

📌 Submit Your Test Case Here
📢 Join the FEP Open Challenge Discussion