EnOpt
![](https://durrantlab.pitt.edu/wp-content/uploads/2024/03/enopt_logo.png)
Ensemble Optimizer (EnOpt) is a fast, accessible tool that streamlines ensemble-docking and consensus-score analysis. EnOpt takes as input a matrix of docking scores from an ensemble virtual screen, organized as compounds (rows) X protein conformations (columns). It uses simple, interpretable machine learning to identify most-predictive subensembles and an ensemble composite score.