2024-10-18 Release Note
The update for Hyper Lab on October 18, 2024, has been completed.
Last updated
The update for Hyper Lab on October 18, 2024, has been completed.
Last updated
The features provided in the existing Hyper Design page have been newly added and improved.
In Hyper Design, you can now define the fragment design to a specific R-group. (Examples of R-groups: Aliphatic chains, Aryl, Heteroaryl, etc.)
In the Hyper Design execution screen, after selecting “Replace” or “Add” and choosing the fragment for Hyper Design, you can define the R group through the “R group definition” area that becomes active on the right side of the screen.
The default option is set to “Run design without R group definition” but once you select an R group, the default setting will be automatically disabled.
You can select two or more R groups, and once you either maintain the default option or select at least one R group, the [Run] will be activated, allowing you to start the Hyper Design.
The available options provided under the R group definition option are as follows:
| Category | Sub-category | Select option |
|---|---|---|
Default Option | Run design without R group definition | |
Acyclic | Aliphatic chain | |
Hetero-aliphatic chain | ||
Halogen derivatives | ||
Cyclic | Non-aromatic | Aliphatic cycle |
Hetero-aliphatic cycle | ||
Aromatic | Aryl | |
Heteroaryl | ||
Others | Polycyclic |
New information has been added to the base molecule in the Hyper Design Result screen, along with new filter and sorting functions to make it easier to analyze and select the designed molecules.
[New Information Added to “Before Hyper Design” Molecule]
| Information | Description |
|---|---|
Design type | The selected Hyper Design type, Replace or Add, will be displayed for the Hyper Design. |
R group definition | All selected R group definition options will be displayed when running Hyper Design. |
Design structure | The name of the active protein structure at the time of the Hyper Design will be displayed. |
[Filter/Sort Function Added for Molecules Generated by Hyper Design]
A new filter and sorting function has been added to help you easily select molecules that meet the desired criteria from the 50 molecules generated by Hyper Design.
The Hyper Design table view has been improved to make it easier to review information and manage molecules.
[Top-level molecule pinned at the top of the table]
The top-level molecule, located at the top left of the Hyper Design Hierarchy, is pinned at the top in the table view. The pinned top-level molecule remains visible regardless of scrolling, filtering, or sorting.
[Change the number of molecules displayed in the table]
The number of molecules displayed per page in the table view, which was previously set to 10/20/50/100, has been changed to allow viewing 100/200/500/1,000 molecules at a time.
The Metabolic stability in Hyper ADME/T is now changed to Metabolic stability (H/M).
| Section | Description |
|---|---|
Metabolic stability (H/M) | “Unstable” means that, when tested in a human/mouse liver microsome assay, the compound is likely to degrade by more than 50% within 30 miniutes at a concentration of 2μM. |
New default fields have been added to My bench and Project bench.
| Category | Field | Description |
|---|---|---|
ADME/T results | Metabolic stability (H) | “Unstable” means that, when tested in a human liver microsome assay, the compound is likely to degrade by more than 50% within 30 miniutes at a concentration of 2μM. |
Metabolic stability (M) | “Unstable” means that, when tested in a mouse liver microsome assay, the compound is likely to degrade by more than 50% within 30 miniutes at a concentration of 2μM. | |
Hyper Design results | Design structure | This is the activated protein structure utilized in the Hyper Design of this molecule. The structure is provided in tag format. |
R group definition | This is the R groups tag, which displays the R groups defined when using the Hyper Design. They are selected through the R groups definition. | |
Hyper Screening | Screening library | This is the library tag used during Hyper Screening. |
Vendor ID | This is the vendor's catalog ID for compounds added through the Hyper Screening process. | |
Vendor name | This is the vendor name for compounds added through Hyper Screening, displayed as a tag. | |
Molport link | This is the Molport link to purchase the compounds added through Hyper Screening. | |
Enamine link | This is the Enamine link to purchase the compounds added through Hyper Screening. |
New selectable items have been added, and some functions have been modified in the Binding Pocket Display section of the 3D Viewer.
[Newly Added Option]
| Option | Description |
|---|---|
Polar hydrogens | A feature has been added to display only the polar hydrogens of the binding pocket. When this option is selected, the "Hydrogens" option, which displays all hydrogens, will automatically be deselected. |
[Modified Existing Options]
| Option | Description |
|---|---|
| The name of the previously provided "Sidechains" item has been changed. |
Residues with ligand interactions | When this option is selected, the "Residues" option will automatically be deselected. (Mutual selection is not allowed) |
Hydrogens | The "Hydrogens" option, previously available in the Protein section, has been moved to the Binding Pocket Display section. When this option is selected, the "Polar hydrogens" option will automatically be deselected. (Mutual selection is not allowed) |
Bug fixes and stability improvements have been made.
