# Schrodinger JACS standard benchmark dataset

This directory contains files form the Schrodinger JACS standard benchmark dataset for relative free energy transformations.

## References

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
Lingle Wang et al. JACS 137:2695, 2017.
DOI: http://doi.org/10.1021/ja512751q
SI info: http://pubs.acs.org/doi/suppl/10.1021/ja512751q/suppl_file/ja512751q_si_001.pdf
SI datasets: https://drive.google.com/drive/u/1/folders/0BylmDElgu6QLTnJ2WGMzNXBENkk

This dataset is used for testing relative transformations.

## Manifest
* `*.sdf` - SDF files for ligands from
