A proposal for distributed processing for large scale virtual screening using Python

Abstract

The distributed virtual screening architecture proposed in this work is defined in 5 steps: Step 1 (configuration of the experiment), the VS Framework is used for the initial configuration of the experiment, with the other steps are automated by a Python script; Step 2 (preparing files), all virtual screening entries are converted to the default formats of the rest of the run, for which AutoDock Tools is used; Step 3 (upload files), the converted files are submitted to the computers that integrate the distributed execution; Step 4 (perform virtual screening) and Step 5 (download results), the virtual screening is processed and the results are sent to the computer that started the experiment. The results were listed among four combinations of simplified distributed computing infrastructures, divided by 5 virtual machines.