Dataset · Hugging Face

Kingldore/bigbind-docked

Name: bigbind-docked
Creator: Kingldore
License: other
Keywords: license:other, size_categories:1M<n<10M, format:parquet, format:optimized-parquet, modality:tabular, modality:text, library:datasets, library:pandas, library:polars, library:mlcroissant, doi:10.57967/hf/10444, region:us, molecular-docking, gnina, drug-discovery

BigBind GNINA-Docked Poses GNINA redocking of every protein-ligand pair in BigBind (train/val/test, including SNA decoy variants). Each ligand is docked into its BigBind pocket and rescored with GNINA's CNN scoring function. Files File Contents results.tar.gz All docked poses, one folder per protein target: results/{protein_id}/{ligand}.sdf bigbind-docked-vs/{protein_id}.tar.gz Same poses, re-split per target so a single protein can be fetched without… See the full description on the dataset page: https://huggingface.co/datasets/Kingldore/bigbind-docked.

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Author / organization	Kingldore
License (as declared)	other
Downloads	768 (as reported by Hugging Face)
Likes	0
Created	11 August 2026
Last updated at source	5 October 2026

molecular-dockinggninadrug-discoverystructure-based-virtual-screening

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