pparg {chemmodlab} | R Documentation |
Docking scores for 3212 ligands for target PPARg
Description
A dataset containing docking scores for the protein regulating gene peroxisome proliferator-activated receptor gamma (PPARg). 3212 ligands are scored. Scores are provided for three docking methods: Surflex-dock, ICM, and Vina. Scores are also provided for two consensus methods: the minimum rank consensus of Surflex-dock and ICM, and the maximum z-score consensus of Surflex-dock and ICM. Docking scores have been rescaled so that larger values suggest active ligands.
Usage
pparg
Format
A data frame with 3212 rows and 15 variables:
- surf_id
unique ligand identifier
- surf_scores
score from Surflex-dock
- surf_actives
activity label of ligand: 1 means active, 0 means not active
- icm_id
unique ligand identifier
- icm_scores
score from ICM
- icm_actives
activity label of ligand: 1 means active, 0 means not active
- vina_id
unique ligand identifier
- vina_scores
score from Vina
- vina_actives
activity label of ligand: 1 means active, 0 means not active
- minr_id
unique ligand identifier
- minr_scores
score from the minimum rank consensus of Surflex-dock and ICM
- minr_actives
activity label of ligand: 1 means active, 0 means not active
- maxz_id
unique ligand identifier
- maxz_scores
score from the maximum z-score consensus of Surflex-dock and ICM
- maxz_actives
activity label of ligand: 1 means active, 0 means not active