MetalDock: An Open Access Docking Tool for Easy and Reproducible Docking of Metal Complexes.

ABSTRACT: Despite the proven potential of metal complexes as therapeutics, the lack of computational tools available for the high-throughput screening of their interactions with proteins is a limiting factor toward clinical developments. To address this challenge, we introduce MetalDock, an easy-to-use, open access docking software for docking metal complexes to proteins. Our tool integrates the AutoDock docking engine with three well-known 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 generalize exceptionally well. Our results show that the poses obtained by MetalDock are highly accurate, as they predict the b

SUBMITTER: Hakkennes MLA 

PROVIDER: S-EPMC10751784 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature