2024-08-09 Release Note
The update for Hyper Lab on August 9, 2024, has been completed.
Hyper Lab Version : 2024.08.09
Changelogs
1. New Feature: Setting Molecular Card Information in Hyper Design Hierarchy page
A new feature has been added to the Hyper Design Hierarchy page page, allowing users to customize the information displayed on the molecule cards to suit their needs.
To change the information on the molecule card in the Hierarchy page, click the [Set card information] button located on the right side of the diagram.
On the molecule card, you can configure up to 4 pieces of information. The topmost 'Hyper Binding' information is always displayed. In addition to 'Hyper Binding,' you can set up to 3 additional pieces of information and adjust their display order on the card.
The information that can be set on the molecule card comes from the fields' data available in each Bench.
After setting the desired information, click the [Save] button at the bottom to update the card information in the Hierarchy page. The changes made to the card information will be applied universally to all Hierarchy pages within the current Bench.
2. PAINS Filter Applied to Hyper Screening Libraries
The PAINS (Pan-assay Interference Compounds) filter has been applied to some of the Hyper Screening libraries provided by Hyper Lab.
Here is a description of each library to which the PAINS filter has been applied. (Note: The PAINS filter is not applied to FDA approved libraries.)
Libraries | Description |
Fragment | It consists of a selection of fragments from the Diverse library that satisfy the rule of three(MW < 300, LogP < 3.0, #Hydrogen bond donor <= 3),and is filtered by HITS's own filtering, including PAINS filter. It is suitable for exploring fragments for fragment-based drug design. |
Diverse | This is a standard library for Hyper Screening of 1 million compounds provided by Enamine’s and Molport’s in-stock libraries. These compounds are selected using clustering and HITS's own filtering, including Lipinski rule and PAINS filter. It is suitable for exploring molecules with a wide range of properties. |
Natural product-like fragments | It consist of 1,000 molecules with structural motifs from natural products provided by Enamine, and is filtered by PAINS filter. |
Kinase focused | This is a kinase-focused library provided by Enamine, suitable for exploring molecules that target kinases. It contains bioisosteric derivatives of allosteric kinase inhibitors, as well as hinge binder molecules. The library is filtered by HITS's own filtering, including PAINS filter, and the average molecular weight is 340 Da. |
Bug fix
Bug fixes and stability improvements have been made.
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