metadata
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-*