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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


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.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Q96D31

UPID:
CRCM1_HUMAN

ALTERNATIVE NAMES:
Protein orai-1; Transmembrane protein 142A

ALTERNATIVE UPACC:
Q96D31; Q3MHV3; Q6DHX2; Q96BP7; Q96K71

BACKGROUND:
The Calcium release-activated calcium channel protein 1, known alternatively as Protein orai-1 and Transmembrane protein 142A, is pivotal in Ca(2+) influx across T-cells and mammary epithelial cells. It activates following intracellular Ca(2+) store depletion, with STIM1 as its sensor, facilitating immune responses and milk secretion through Ca(2+) transport.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in diseases such as Immunodeficiency 9 and Myopathy, tubular aggregate, 2, Calcium release-activated calcium channel protein 1 presents a promising therapeutic target. These conditions, linked to genetic variants of the protein, offer a unique opportunity to develop treatments that could ameliorate immune deficiencies and muscle disorders.

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