Reranking Docking Poses Using Molecular Simulations and Approximate Free Energy Methods

Fast and accurate identification
of active compounds is essential
for effective use of virtual screening workflows. Here, we have compared
the ligand-ranking efficiency of the linear interaction energy (LIE)
method against standard docking approaches. Using a trypsin set of
1549 compounds, we performed 12,250 molecular dynamics simulations.
The LIE method proved effective but did not yield results significantly
better than those obtained with docking codes. The entire database
of simulations is released.