Dockmaster

Dockmaster enables the efficient search for the optimal DOCK parameters of a given target receptor as evaluated by the amount of enrichment witnessed in retrospective docking.

The DOCK program is parametrized by an INDOCK file and several “dockfiles”, which inform the program how to score input molecules.

These dockfiles can be produced in automated fashion by the blastermaster program, which takes a receptor file and ligand file as input.