Focused On-demand Libraries - Receptor.AI 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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


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


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
P25942

UPID:
TNR5_HUMAN

ALTERNATIVE NAMES:
B-cell surface antigen CD40; Bp50; CD40L receptor; CDw40

ALTERNATIVE UPACC:
P25942; E1P5S9; Q53GN5; Q5JY15; Q5U007; Q7M4Q8; Q86YK5; Q9BYU0

BACKGROUND:
The protein CD40, also referred to as B-cell surface antigen CD40 or CDw40, is integral to the immune response, mediating signals that lead to the induction of immunoglobulin secretion. This process is vital for the proper functioning of macrophages and B cells.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of CD40 could open doors to potential therapeutic strategies, especially considering its critical function in Immunodeficiency with hyper-IgM 3, which results from gene variants affecting CD40 and leads to increased susceptibility to infections.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.