Dataset · Hugging Face

Kingldore/lit-pcba-vs

Name: lit-pcba-vs
Creator: Kingldore
License: other
Keywords: license:other, size_categories:10M<n<100M, format:parquet, format:optimized-parquet, modality:tabular, modality:text, library:datasets, library:pandas, library:polars, library:mlcroissant, doi:10.57967/hf/10446, region:us, chemistry, molecular-docking, virtual-screening

LIT-PCBA Docked Poses (gnina virtual screening) The docked poses from lit-pcba_vs.tgz, produced by the Koes lab at the University of Pittsburgh for Virtual Screening with Gnina 1.0. The original is one large archive that must be read start to finish. Here it is split by target into lit-pcba-vs/, one archive per LIT-PCBA target, so you can download only the targets you need: hf download Kingldore/lit-pcba-vs lit-pcba-vs/FEN1.tar.gz --repo-type dataset tar -xzf… See the full description on the dataset page: https://huggingface.co/datasets/Kingldore/lit-pcba-vs.

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Author / organization	Kingldore
License (as declared)	other
Downloads	557 (as reported by Hugging Face)
Likes	0
Created	7 August 2026
Last updated at source	5 October 2026

chemistrymolecular-dockingvirtual-screeningdrug-discoverygninalit-pcba

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