liuganghuggingface/moldata-chembl2k

ChEMBL2K multi-target activity panel About 2,000 molecules with activity labels on 41 protein targets, curated from ChEMBL for InfoAlign. Processed copy of chembl2k from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source for citation. Where the data comes from Original data: https://huggingface.co/datasets/liuganghuggingface/InfoAlign-Data Original study: Liu et al.… See the full description on the dataset page: https://huggingface.co/datasets/liuganghuggingface/moldata-chembl2k.

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