Focused On-demand Library for BRCA1-associated ATM activator 1

Details

Focused On-demand Libraries - Receptor.AI 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. 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 top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
Receptor.AI
 
UPACC
Q6PJG6

UPID:
BRAT1_HUMAN

ALTERNATIVE NAMES:
BRCA1-associated protein required for ATM activation protein 1

ALTERNATIVE UPACC:
Q6PJG6; A4D200; C9JY24; Q8IW85; Q8IZ43; Q8WVR8; Q96IV9; Q9H7J8; Q9UFA3

BACKGROUND:
The protein BRCA1-associated ATM activator 1, with its alternative name indicating its crucial role in ATM kinase activation, is integral to the cellular response to DNA damage. It ensures the phosphorylation of ATM, SMC1A, and PRKDC post-ionizing radiation, contributing to mitochondrial functionality, cell growth, MTOR protein stability, and cell cycle advancement in response to growth stimuli.

THERAPEUTIC SIGNIFICANCE:
Linked to lethal neonatal rigidity and multifocal seizure syndrome as well as neurodevelopmental disorders with cerebellar atrophy, the therapeutic potential of targeting BRCA1-associated ATM activator 1 is immense. Its critical functions in disease pathways suggest promising avenues for drug discovery and development.

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