EROS-DOCK is an original coarse-grained docking approach that uses the physics-based ATTRACT scoring function in conjunction with a novel quaternion "pi-ball" representation of 3D rotational space. The pi-ball allows over 95% of candidate docking poses to be eliminated trivially due to steric clashes, thus allowing the remaining non-clashing orientations to be calculated very efficiently. In this way, the approach combines the exhaustive coverage of classical FFT-based approaches with an "exact" high quality scoring function.
EROS-DOCK was written by Maria Elisa Ruiz Echartea during her PhD Thesis , under the supervision of the late Dave Ritchie together with Isaure Chauvot de Beauchêne.
A brief README file and some examples are included in the distribution file.
The following publications describe the EROS-DOCK algorithm and its applications: