AI Design

There are two ways to obtain AI-designed compounds.

Method 1. Adding fragments

Hyper Design automatically divides the molecular structure into groups. The current molecular structure can be divided into five groups, and we will add a new group to the toluene group on the right. As shown in the figure below, then click Add.

Click ① to add fragments. Then, click Run to calculate using Hyper Design.

You can see the Hyper Design page above.

Once the job is finished, you can review the Hyper Design log and choose which molecules you'd like to process further. The AI suggests 50 compounds that show higher binding affinity to your protein.

To obtain a digestive compound, we will select a compound with a peptide bond.

Click Add to use the selected compound.

The compounds from Hyper Design overlap well with imatinib.

Method 2. Replacing Fragments.

Hyper Design automatically divides the molecular structure into groups. The current molecular structure can be divided into five groups, and we will add a new group to the toluene group on the right. As shown in the figure below, then click Replace.

Click ① to replace a fragment. Then, click Run to calculate using Hyper Design.

the To check procedure, you can click the green button.

You can also obtain fragment-replaced molecules.