Multi-instance GPU-based system for discovering drug candidate

A drug candidate discovery system, comprising:

• at least one computing device including at least one processor and at least one memory storing instructions that, when executed by the processor, cause the computing device to perform operations comprising:
• creating a project for adding a task to perform drug candidate discovery;
• creating a simulation desired by a user on the created project;
• setting a simulation workflow for the simulation based on input from a user, using a canvas area and a simulation setting area comprising a protein structure data input area and a task module selection area, each comprising one or more objects that can be dragged and dropped onto the canvas area and converted into a node;
• managing information on nodes that can precede or follow in the simulation workflow;
• managing and executing a task for running the simulation workflow by dividing and allocating GPU resource of the computing device to the respective nodes;
• and
• displaying a first screen providing a list of a server to the user,
• wherein the list displayed on the first screen includes:
• a name identifying the server, information on a virtual GPU used by the server, port information used to access the server, a total capacity supported by the server, a remaining capacity currently available on the server, and a usability status of the server.

A drug candidate discovery system, comprising:

• at least one computing device including at least one processor and at least one memory storing instructions that, when executed by the processor, cause the computing device to perform operations comprising:
• creating a project for adding a task to perform drug candidate discovery;
• creating a simulation desired by a user on the created project;
• setting a simulation workflow for the simulation based on input from a user, using a canvas area and a simulation setting area comprising a protein structure data input area and a task module selection area, each comprising one or more objects that can be dragged and dropped onto the canvas area and converted into a node;
• managing information on nodes that can precede or follow in the simulation workflow;
• and
• managing and executing a task for running the simulation workflow by dividing and allocating GPU resource of the computing device to the respective nodes;
• and
• displaying a first screen providing a list of a task queue to a user,
• wherein the list on the first screen includes:
• position information of a task inserted into the task queue, URL information associated with the task, information on whether the task inserted into the task queue are released, a name of the task inserted into the task queue, an ID of the task, and the number of threads used to execute the task.