Ligand
NV-Proteina-Complexa-Ligand-Target-160M-v1biomed.sm.mv-te-84m-MoleculeNet-ligand_scaffold-BACE-101biomed.sm.mv-te-84m-MoleculeNet-ligand_scaffold-LIPOPHILICITY-101biomed.sm.mv-te-84m-MoleculeNet-ligand_scaffold-ESOL-101biomed.sm.mv-te-84m-MoleculeNet-ligand_scaffold-BBBP-101biomed.sm.mv-te-84m-MoleculeNet-ligand_scaffold-FREESOLV-101biomed.sm.mv-te-84m-MoleculeNet-ligand_scaffold-SIDER-101biomed.sm.mv-te-84m-MoleculeNet-ligand_scaffold-TOX21-101
Datasets
All datasets matching “Ligand”protein_ligand_cofolding_posebusters
Protein-Ligand Cofolding PoseBusters
Frozen data for the Autoresearch task
protein_ligand_cofolding_posebusters.
visible/: 20 development cases.
heldout/: 42 evaluation cases.
This revision is a storage migration of the accepted 62-case union. It does
not change any case bytes, metric, threshold, or weighting. Task images
download a pinned dataset revision during image construction and run without
Hugging Face access.
pdb_protein_ligand_complexes
How to use the data sets
This dataset contains about 36,000 unique pairs of protein sequences and ligand SMILES, and the coordinates
of their complexes from the PDB.
SMILES are assumed to be tokenized by the regex from P. Schwaller.
Ligand selection criteria
Only ligands
that have at least 3 atoms,
a molecular weight >= 100 Da,
and which are not among the 280 most common ligands in the PDB (this includes common additives like PEG, ADP, ..)
are considered.
Use… See the full description on the dataset page: https://huggingface.co/datasets/jglaser/pdb_protein_ligand_complexes.protein-ligand-design
🧪 Protein-Ligand Design Gym — Team JAMMY
poolside Laguna Hackathon submission. A tool-use reinforcement-learning
environment that teaches an LLM to reason like a bench computational chemist /
protein engineer — by measuring, not guessing.
The problem
Proteins are the molecular machines inside living cells, each built from a long
string of amino-acid "letters". Ligands are the small molecules — most drugs
among them — that bind to a protein to switch it on or… See the full description on the dataset page: https://huggingface.co/datasets/poolside-laguna-hackathon/protein-ligand-design.ligandmpnn-assets
LevinHarness/ligandmpnn-assets — internal asset cache
This private dataset is an internal staging cache of third-party runtime
assets required by the Levin Harness plugin(s) listed below. It is not an
official distribution: nothing here is published under this account's own
terms, and it is not affiliated with or endorsed by any upstream project.
Ownership and licensing
Every file remains the property of its upstream authors.
Each file keeps its upstream license… See the full description on the dataset page: https://huggingface.co/datasets/LevinHarness/ligandmpnn-assets.ligandmpnn-assets
LevinHarness/ligandmpnn-assets — internal asset cache
This private dataset is an internal staging cache of third-party runtime
assets required by the Levin Harness plugin(s) listed below. It is not an
official distribution: nothing here is published under this account's own
terms, and it is not affiliated with or endorsed by any upstream project.
Ownership and licensing
Every file remains the property of its upstream authors.
Each file keeps its upstream license… See the full description on the dataset page: https://huggingface.co/datasets/sgetttt/ligandmpnn-assets.pallatom-ligand-assets
LevinHarness/pallatom-ligand-assets — public mirror of third-party runtime assets
This dataset is a public mirror of third-party runtime
assets required by the Levin Harness plugin(s) listed below. It is not an
official distribution: nothing here is published under this account's own
terms, and it is not affiliated with or endorsed by any upstream project.
Ownership and licensing
Every file remains the property of its upstream authors.
Each file keeps its… See the full description on the dataset page: https://huggingface.co/datasets/LevinHarness/pallatom-ligand-assets.