AIMNet2(Score) matches or beats docking and SQM on FEP+ and HiQBind sets
olexandr · x · 2026-07-24
On FEP+ and HiQBind, AIMNet2(Score) matches or beats several baselines
The thread adds evaluation results on FEP+ series and HiQBind co-crystals:
- With no affinity labels, AIMNet2(Score) ranks affinities on par with or ahead of docking, SQM, and deep-learning baselines.
- On raw docked poses, the methods largely tie, suggesting the bottleneck is pose fidelity rather than scoring physics.
- The takeaway is that better scoring may matter less than getting a higher-quality bound pose.
Related event: AIMNet2(Score) Enables Label-Free Protein-Ligand Binding Scoring(3 posts)→
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