| ---
|
| license: cc-by-4.0
|
| dataset_info:
|
| - config_name: invitro_results
|
| features:
|
| - name: zincid
|
| dtype: string
|
| - name: '% displacement of 3HPGE2 at 10 µM'
|
| dtype: float64
|
| - name: PRESTO-Tango -logIC50
|
| dtype: float64
|
| - name: PRESTO-Tango IC50 (nM)
|
| dtype: string
|
| - name: PRESTO-Tango Ki (nM)
|
| dtype: float64
|
| - name: 'Arrestin-BRET -logIC50 '
|
| dtype: float64
|
| - name: Arrestin-BRET IC50 (nM)
|
| dtype: float64
|
| - name: Arrestin-BRET Ki (nM)
|
| dtype: float64
|
| - name: smiles
|
| dtype: string
|
| - name: score
|
| dtype: float64
|
| splits:
|
| - name: train
|
| num_bytes: 5255
|
| num_examples: 40
|
| download_size: 7889
|
| dataset_size: 5255
|
| - config_name: poses_top500k
|
| features:
|
| - name: Name
|
| dtype: string
|
| - name: Protonation
|
| dtype: string
|
| - name: Long_Name
|
| dtype: string
|
| - name: FlexRecCode
|
| dtype: float64
|
| - name: Number
|
| dtype: float64
|
| - name: Ligand_Source_File
|
| dtype: string
|
| - name: Rank
|
| dtype: float64
|
| - name: Setnum
|
| dtype: float64
|
| - name: Matchnum
|
| dtype: float64
|
| - name: Cloud
|
| dtype: float64
|
| - name: Electrostatic
|
| dtype: float64
|
| - name: Gist
|
| dtype: float64
|
| - name: Van_der_Waals
|
| dtype: float64
|
| - name: Ligand_Polar_Desolv
|
| dtype: float64
|
| - name: Ligand_Apolar_Desolv
|
| dtype: float64
|
| - name: Internal_Energy
|
| dtype: float64
|
| - name: Receptor_Energy
|
| dtype: float64
|
| - name: Receptor_Desolvation
|
| dtype: float64
|
| - name: Receptor_Hydrophobic
|
| dtype: float64
|
| - name: Total_Energy
|
| dtype: float64
|
| - name: Ligand_Charge
|
| dtype: float64
|
| - name: Arbitrary
|
| dtype: float64
|
| - name: Ligand_Energy
|
| dtype: float64
|
| - name: mol_block
|
| dtype: string
|
| - name: SMILES
|
| dtype: string
|
| - name: score
|
| dtype: float64
|
| splits:
|
| - name: train
|
| num_bytes: 1983675736
|
| num_examples: 500000
|
| download_size: 892990443
|
| dataset_size: 1983675736
|
| configs:
|
| - config_name: invitro_results
|
| data_files:
|
| - split: train
|
| path: invitro_results/train-*
|
| - config_name: poses_top500k
|
| data_files:
|
| - split: train
|
| path: poses_top500k/train-*
|
| ---
|
| |
