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.


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.


We use our state-of-the-art dedicated workflow for designing focused 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
Q96KN2

UPID:
CNDP1_HUMAN

ALTERNATIVE NAMES:
CNDP dipeptidase 1; Carnosine dipeptidase 1; Glutamate carboxypeptidase-like protein 2; Serum carnosinase

ALTERNATIVE UPACC:
Q96KN2; Q14D40; Q17S05; Q2TBG0; Q6UWK2; Q9BT98

BACKGROUND:
The enzyme Beta-Ala-His dipeptidase, known by various names including CNDP dipeptidase 1 and Serum carnosinase, is pivotal in breaking down specific dipeptides such as carnosine and anserine. Its highest activity towards these substrates underscores its significant function in amino acid metabolism, highlighting its biochemical relevance.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Beta-Ala-His dipeptidase presents an opportunity to uncover new therapeutic avenues, potentially leading to breakthroughs in the treatment of metabolic diseases.

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