AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

O43683

UPID:

BUB1_HUMAN

Alternative names:

BUB1A

Alternative UPACC:

O43683; E9PC26; F5GXI5; O43430; O43643; O60626; Q53QE4

Background:

Mitotic checkpoint serine/threonine-protein kinase BUB1, also known as BUB1A, plays a pivotal role in mitosis. It is crucial for spindle-assembly checkpoint signaling and correct chromosome alignment, ensuring the accurate segregation of chromosomes during cell division. BUB1's kinase activity is essential for the inhibition of the anaphase-promoting complex and for chromosome alignment, highlighting its significance in maintaining genomic stability.

Therapeutic significance:

Given its critical role in cell division and genomic stability, BUB1A's dysfunction is linked to Microcephaly 30, a condition characterized by reduced brain size and developmental delays. Understanding the role of BUB1A could open doors to potential therapeutic strategies for treating microcephaly and related disorders, offering hope for patients and families affected by these conditions.

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