MOLECULAR DOCKING CLOUD COMPUTING PROCESS CONTROL METHOD

摘要

Disclosed is a molecular docking cloud computing process control method, belonging to the field of high-throughput molecular docking and virtual screening computing. The method comprises: (1) importing an original database into a MongoDB database, and then calling a yoda library function to obtain, by means of processing, an input structure file for molecular docking; (2) calling the yoda library function to automatically generate a corresponding molecular docking input parameter file; (3) calling a mixc library function, submitting a task to a Majorana task scheduling platform, and submitting the task to a specified cloud computing platform; (4) adding a monitoring task to a task corresponding to each structure, and once the execution of all tasks is completed, calling a data analysis program such that same automatically analyzes a molecular docking resu and (5) acquiring a corresponding analysis result from the MongoDB database to make a corresponding curve. The method realizes cross-platform scheduling, continuous computation, storage, monitoring, result analysis, graphical processing, etc. of a large amount of highly parallel computing tasks, such as molecular docking and virtual screening.