AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for BRCA1-associated 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.

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.

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

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Q7Z569

UPID:

BRAP_HUMAN

Alternative names:

BRAP2; Impedes mitogenic signal propagation; RING finger protein 52; RING-type E3 ubiquitin transferase BRAP2; Renal carcinoma antigen NY-REN-63

Alternative UPACC:

Q7Z569; B4DRM1; B9EGS8; O43238; O75341

Background:

BRCA1-associated protein (BRAP2) serves as a critical regulator in the MAP kinase pathway, limiting Raf/MEK complex formation through KSR1 scaffold protein inactivation. It functions as a Ras-responsive E3 ubiquitin ligase, facilitating auto-polyubiquitination upon Ras activation, which in turn promotes Raf/MEK complex formation. Additionally, BRAP2 may regulate nuclear transport by acting as a cytoplasmic retention protein.

Therapeutic significance:

Understanding the role of BRCA1-associated protein could open doors to potential therapeutic strategies.

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