Mixed-resolution drug docking

Molecular docking is an important component of computer-aided drug discovery. As part of a collaborative effort within LA-SiGMA, we developed GeauxDock, a new docking approach that builds upon the ideas of ligand homology modeling. GeauxDock features a descriptor-based scoring function integrating evolutionary constraints with physics-based energy terms, a mixed-resolution molecular representation of protein-ligand complexes, and an efficient Monte Carlo sampling protocol. In order to drive docking simulations towards experimental conformations, the scoring function was carefully optimized to produce a correlation between the total pseudo-energy and the native-likeness of binding poses.