Multi-instance gpu-based system for discovering drug candidate

Abstract

A drug candidate discovery system may include: a project management module configured to create a project for adding a task to perform drug candidate discovery; a simulation management module configured to create a simulation on the created project; a simulation setting module configured to set a simulation workflow for the simulation based on input from a user, using a canvas area and a simulation setting area containing a protein structure data input area and a task module selection area, each containing one or more objects that can be dragged and dropped onto the canvas area and converted into a node; a simulation workflow management module configured to manage information on nodes that can precede or follow in the simulation workflow; and a simulation execution module configured to manage and execute a task for running the simulation workflow by dividing and allocating GPU resource to the respective nodes.