AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Breakpoint cluster region protein

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

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We utilise our cutting-edge, exclusive workflow to develop focused 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

P11274

UPID:

BCR_HUMAN

Alternative names:

Renal carcinoma antigen NY-REN-26

Alternative UPACC:

P11274; P78501; Q12842; Q4LE80; Q6NZI3

Background:

The Breakpoint cluster region protein, also known as Renal carcinoma antigen NY-REN-26, plays a pivotal role in cellular processes through its unique structure. It possesses two opposing regulatory activities towards small GTP-binding proteins. Its C-terminus acts as a GTPase-activating protein (GAP) for RAC1, RAC2, and CDC42, while the central Dbl homology (DH) domain functions as a guanine nucleotide exchange factor (GEF), modulating CDC42, RHOA, and RAC1. Additionally, it harbors an intrinsic kinase activity at its amino terminus.

Therapeutic significance:

The Breakpoint cluster region protein is implicated in the pathogenesis of chronic myeloid leukemia, a disease characterized by the Philadelphia chromosome abnormality. Understanding the role of this protein could open doors to potential therapeutic strategies, offering hope for targeted treatments in myeloproliferative disorders.

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