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.


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.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for receptors.


 

Fig. 1. The screening workflow of Receptor.AI

It features thorough molecular simulations of the receptor within its native membrane environment, complemented by ensemble virtual screening that considers its conformational mobility. For dimeric or oligomeric receptors, the full functional complex is constructed, and tentative binding sites are determined on and between the subunits to cover the entire spectrum of potential mechanisms of action.


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
O43613

UPID:
OX1R_HUMAN

ALTERNATIVE NAMES:
Hypocretin receptor type 1; Orexin receptor type 1

ALTERNATIVE UPACC:
O43613; A8K3A6; Q9HBV6

BACKGROUND:
The Orexin/Hypocretin receptor type 1, identified by alternative names such as Hypocretin receptor type 1 and Orexin receptor type 1, is integral to sleep-wake regulation. It selectively binds to orexin-A and, with lower affinity, to orexin-B, inducing a rise in intracellular calcium levels, a critical signaling pathway.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Orexin/Hypocretin receptor type 1 holds promise for unveiling novel therapeutic avenues.

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