vs_rf_predictions: Active/decoy predictions

In zamanianlab/ZamanianLabVSTools: A Set of Tools and Metrics for Analyzing and Evaluating Virtual Screening Data

Active/decoy predictions

Description

A dataset containing predictions on actives/decoys in a docking run (~1200 compounds, ~3000 targets) generated by a random forest

Usage

vs_rf_predictions

Format

A data frame with 685800 rows and 9 variables:

.config

the preprocessor ID + the model ID

.row

the row from the training data

truth

whether a compound/target pairing is a known active

.pred_TRUE

probability that it's a true compound/target pairing

.pred_FALSE

probability that it's a false compound/target pairing

.pred_class

class prediction

...

Source

Internal docking run with GNINA and model fitting with tidymodels

zamanianlab/ZamanianLabVSTools documentation built on April 16, 2022, 12:53 a.m.