Running Hyper Screening

Introduction

Hyper Screening is a virtual screening tool designed to identify active compounds. Using Hyper Screening, you can search a library of 600,000 to 1,000,000 molecules provided by Hyper Lab within 24 hours to select molecular structures likely to bind to the target protein.

Hyper Screening employs HITS’ unique physics-deep learning fusion algorithm, which uses generalized AI technology with high accuracy for untrained proteins. This significantly improves the success rate and cost efficiency of drug development.

In this tutorial, you will conduct Hyper Screening targeting BTK, a target protein for blood cancer treatment. You will use the BTK-inhibitor bound structure (PDB ID: 4Z3V) for the X-ray 3D structure of BTK and define the binding site by selecting A-4L6-705 as the ligand in the Binding Site tab.

If you would like to learn more about how to register a structure, please refer to the Protein structure >Registration page.

Running Hyper Screening

Before proceeding with Hyper Screening, we recommend evaluating the validity of the selected protein structure in advance.

Activate your protein structure. You can find your protein name in the top-right corner.x

To calculate Hyper Screening, click the Screening button.

• By clicking Screening, theHyper Screening window will appear.

• Click the checkbox and then click the Screening button to get the screening result.

• You can use these libraries, and after the estimated calculation time, you will receive the screening result. In this tutorial, the "FDA-approved" library will be used.

Checking the screening results

• Click Complete to see the result.

• We can get binding scores from the FDA-approved library.

Hyper Screening points can only be used once, so after you use them all, you will need to purchase more.

Only the top 500 compounds (based on binding score) will be provided.