MetalDock: an open access docking tool for easy and reproducible docking of metal complexes

Despite the proven potential of metal complexes as therapeutics, the lack of computational tools available for high-throughput screening their interaction with proteins is a limiting factor towards clinical developments. To address this challenge, we introduce MetalDock, an easy-to-use, open access docking program for docking metal complexes to proteins. Our tool integrates the AutoDock docking engine with three quantum software packages to automate the docking of metal-organic complexes to proteins. We used a Monte Carlo sampling scheme to obtain the missing Lennard Jones parameters for 12 metal atom types and demonstrated that these parameters generalise exceptionally well. Our results show that the poses obtained by MetalDock are highly accurate as they predict the binding geometries experimentally determined by crystal structures with high spatial reproducibility. Three different case studies are presented which demonstrate the versatility of MetalDock for the docking of diverse metal-organic compounds to different biomacromolecules.