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

Source

http://stats.drugdesign.fr


[Package chemmodlab version 2.0.0 Index]