2024-01-13 Release Note

The update for Hyper Lab on January 13, 2024, has been completed.

Hyper Lab Version : 2024.01.13

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Changelogs

1. Addition of Molecular properties

New Physicochemical properties and ADME/T calculation results have been added to the molecular properties provided.

These new properties will be available for molecules added or calculated after the update, enabling users to access data on these additional items for their molecules.

(1) Newly added Physicochemical Properties

Properties	Description
Lipinski rule	Lipinski rule (criteria: MW ≤ 500, logP ≤ 5, Hacc ≤ 10, Hdonor ≤5)
Veber’s(GSK) rule	Molecules that satisfy this rule may have a favorable ADMET profile. (criteria: MW ≤ 400, logP ≤ 4)

(2) Newly added ADME/T Properties

Properties	Description
CYP substrate CYP1A2	“Yes” means the compound is likely a substrate of the CYP1A2 enzyme.
CYP substrate CYP2C19	“Yes” means the compound is likely a substrate of the CYP2C19 enzyme.
CYP substrate CYP2C9	“Yes” means the compound is likely a substrate of the CYP2C9 enzyme.
CYP substrate CYP2D6	“Yes” means the compound is likely a substrate of the CYP2D6 enzyme.
CYP substrate CYP3A4	“Yes” means the compound is likely a substrate of the CYP3A4 enzyme.
druglikeness	Druglikeness here is predicted based on a density estimation of known drugs. The closer the value to 100, the more likely the compound is to be a drug. The average values for typical databases are as follows: FDA-approved drugs: 74.5 ChEMBL molecules: 60.5 GDB-17 molecules: 40.5
Synthesis complexity	The value predicts the number of steps needed to synthesize the compound using commercially available building blocks and well-established chemical reactions [J. Chem. Inf. Model. (2023)].

2. 3D Viewer improvements

The functionality of the 3D Viewer has been updated.

(1) Improvement in the default viewing method of the 3D Viewer

1. The default view method for the secondary structure of proteins has been changed to display the entire protein structure in Ribbon format.

2. The color of the protein binding site residues has been modified to match the color of the protein's secondary structure.

3. The default viewing method for ligands has been changed from the "Ball and Stick" to “Stick” representation.

4. The font size of the Residue labels has been significantly increased.

(2) Improvement in Molecule switching function within the 3D Viewer

The method of switching molecules in the Ligand Display has been improved by adding [Next, Previous] buttons, moving away from the previous method of clicking individual magnifying glass icons.

Now, you can switch the magnifying glass icons using the top [<, >] buttons, and you can also switch molecules using the directional keys (up, down, left, right).

3. Addition of Inquiry feature related to protein structure settings

A feature for quick inquiries has been added to the Protein Structure screen, to assist users experiencing difficulties with Binding Site settings or protein structure configurations.

If there are any questions during the addition of a Protein Structure, users can click on the link shown in the image below to quickly make an inquiry and receive a response.

• Are you having difficulty with setting up the protein structure?

• Are you having difficulty with setting up the Binding Site?

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Bug fix

Bug fixes and stability improvements have been made.