Focused On-demand Library for Mitotic checkpoint serine/threonine-protein kinase BUB1 beta

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

O60566

UPID:

BUB1B_HUMAN

Alternative names:

MAD3/BUB1-related protein kinase; Mitotic checkpoint kinase MAD3L; Protein SSK1

Alternative UPACC:

O60566; B2R6U0; B4DL09; B4DLG3; O60501; O60627; O60758; O75389; Q59HH6; Q8WV50; Q96KM4

Background:

Mitotic checkpoint serine/threonine-protein kinase BUB1 beta, also known as MAD3/BUB1-related protein kinase, plays a pivotal role in mitotic checkpoint signaling. It ensures proper chromosome alignment and distribution by delaying anaphase initiation until all chromosomes are correctly attached to the mitotic spindle. Its functions include inhibiting the anaphase-promoting complex and monitoring kinetochore activities, crucial for maintaining genomic stability.

Therapeutic significance:

BUB1 beta's involvement in diseases like Premature Chromatid Separation Trait and Mosaic Variegated Aneuploidy Syndrome 1, due to its critical role in chromosome segregation, highlights its potential as a target for therapeutic intervention. Understanding its mechanisms could lead to novel treatments for these genetic disorders.