Focused On-demand Library for Substance-P receptor

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We employ our advanced, specialised process to create targeted libraries for receptors.

Fig. 1. The sreening workflow of Receptor.AI

This process includes extensive molecular simulations of the receptor in its native membrane environment, along with ensemble virtual screening that accounts for its conformational mobility. In the case of dimeric or oligomeric receptors, the entire functional complex is modelled, identifying potential binding pockets on and between the subunits to encompass all possible 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

Reaxense

upacc

P25103

UPID:

NK1R_HUMAN

Alternative names:

NK-1 receptor; Tachykinin receptor 1

Alternative UPACC:

P25103; A8K150

Background:

The Substance-P receptor, also known as NK-1 receptor or Tachykinin receptor 1, plays a pivotal role in the human body by binding to the tachykinin neuropeptide substance P. It primarily activates a phosphatidylinositol-calcium second messenger system through its association with G proteins. This receptor exhibits a high affinity for substance P, followed by substance K and neuromedin-K.

Therapeutic significance:

Understanding the role of Substance-P receptor could open doors to potential therapeutic strategies. Its involvement in the neuropeptide signaling pathway suggests its potential as a target for drug discovery, aiming to modulate pain perception and inflammatory responses.