Solution

For very large virtual-screening tasks, our new cloud-based GOLD Ultra-Large Docking product is recommended; further details are available in this document.

The cloud-based product can also be run locally using MiniKube or Docker Desktop, so could be used to parallelize GOLD docking on a computational chemist's workstation or a local server. However, the setup involved isn't trivial and might not be straigtforward on all platforms; a simpler solution for this use-case is thus provided below.

The linked archive contains scripts which use the CSD Docking API and the standard Python multiprocessing module to parallelize GOLD docking. This approach should be suitable for docking some hundreds or perhaps thousands of ligands, depending on the compute resource available. Further information is available in the ReadMe.txt in the archive.

Note that neither the cloud-based tool or the API scripts are suitable for running GOLD on an HPC compute cluster; that is a separate problem and we intend to release a new tool to address this later in 2020. Please contact us if you are interested in testing it.

From the 2020 CSD Release, we no longer support using GOLD with Parallel Virtual Machine (PVM).


« Return to search results