Train New Model

To generate molecules through Hyper Screening X, the model must first be trained.

1. Initiate New Model Training

Click the Train new model button on the model management screen to launch the model training interface.

2. Enter New Model Training Information

Training a new model requires setting up two stages:

2.1. Step 1: Select Protein

First, select the protein that will serve as the basis for the model’s training.

Only proteins of the ‘3D structure’ type currently added to the project can be selected. After selecting the protein, click the Next button to move to the next step.

(*Only one protein can be selected.)

If no proteins have been added, click the Go to Protein management button at the top to go to the Protein management page and add a protein to the project first.

2.2. Step 2: Model Settings

After selecting the protein, you need to enter the basic information required for model training and set the candidate molecule conditions for molecule generation by the model.

(1) Enter Basic Model Information

(2) Set Physicochemical Property Conditions

These are the physicochemical property conditions for candidate molecules to be applied when adding the model.

[Conditions Setting Precautions]

1. The range of each property condition can vary depending on whether the Lipinski rule is On or Off.

1. Each property condition has a minimum range that can be set. (If the range is set too narrowly, the number of generated molecules may be small, or molecules with poor binding scores may be generated.)

3. Start Model Training

Once the basic information for the model and the physicochemical property conditions of the candidate molecules are set, click the Start training button to start the model training.

Click the Start training button on the last confirmation screen before starting the model training, and the model training will begin.

Once model training starts, the status of the model training changes to ‘In Progress’ and will be completed within a maximum of 48 hours.