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SAIR – Dataset by SandboxAQ | AlphaNeural AI

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Announcing SAIR

Structurally-Augmented IC50 Repository

In collaboration with Nvidia

The Largest Publicly Available Binding Affinity Dataset with Cofolded 3D Structures

SAIR (Structurally Augmented IC50 Repository), is the largest public dataset of protein--ligand 3D structures paired with binding potency measurements. SAIR contains over one million protein--ligand complexes (1,048,857 unique pairs) and a total of 5.2 million 3D structures, curated from the ChEMBL and… See the full description on the dataset page: https://huggingface.co/datasets/SandboxAQ/SAIR.