For the latest version of Pydock3, DockOpt jobs using the default configuration, can be expected to take up to a day for larger retrospective datasets of several thousands of molecules (Figure ), though the exact time will depend on the server load as well as to what degree the parameter search algorithm converges to similar parameterizations over time. Upon completion of the job, the user receives an email, at which point they may download the best model(s), the predicted poses in Tripos Mol2 format, the results CSV file, and a report in HTML format containing various plots about the performance of the tested docking models across different sets of parameters (Figure ). The downloaded model can be deployed in a large-scale docking screen on any system with the necessary compute resources, such as a departmental cluster or via a cloud platform (e.g., AWS ).