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.

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.

Abstract: A method for operating a protein structure-based candidate discovery system may include: displaying a first screen for receiving input of a plurality of ligands to be docked to a target protein; calculating predicted binding energy by sequentially performing molecular docking on the plurality of ligands based on settings input by a user via the first screen; displaying a first list on a second screen, the first list containing rows including a user interface control for user selection, names of the plurality of ligands, and the calculated binding energy values; predicting binding affinity for the rows selected by the user via the user interface control from the first list displayed on the second screen; and displaying a second list on a third screen, the second list containing rows including the names of the plurality of ligands, values of the binding energy, and values of the predicted binding affinity.

Abstract: Provided are a new drug candidate discovery system and a computer program implementing a new drug candidate discovery platform. A new drug candidate discovery system may include an automatic data preprocessing module configured to receive a target protein information from a user through a web interface, and perform preprocessing on a protein structure file obtained based on the target protein information; a simulation setting module configured to predict an Enzymatically Active Pocket for Docking Calculation (EAPDC) from the protein structure file using an artificial intelligence language model, and determine a docking calculation site; and a docking simulation module configured to perform a docking simulation for the docking calculation site.