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

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
O43683

UPID:
BUB1_HUMAN

ALTERNATIVE NAMES:
BUB1A

ALTERNATIVE UPACC:
O43683; E9PC26; F5GXI5; O43430; O43643; O60626; Q53QE4

BACKGROUND:
The protein BUB1A, known for its serine/threonine-protein kinase activity, is essential for two critical functions during mitosis: spindle-assembly checkpoint signaling and chromosome alignment. Its role in the assembly of checkpoint proteins at the kinetochore and the regulation of chromosome segregation underscores its importance in cell cycle control.

THERAPEUTIC SIGNIFICANCE:
BUB1A's involvement in Microcephaly 30, a disease marked by significant developmental challenges, underscores the therapeutic potential of targeting this protein. Understanding the role of BUB1A could open doors to potential therapeutic strategies, paving the way for innovative treatments for microcephaly and possibly other chromosomal disorders.

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