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.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.


PARTNER
Receptor.AI
 
UPACC
P27338

UPID:
AOFB_HUMAN

ALTERNATIVE NAMES:
Monoamine oxidase type B

ALTERNATIVE UPACC:
P27338; B2R6R3; B7Z5H3; D3DWC3; Q7Z6S2

BACKGROUND:
Monoamine oxidase type B, a key enzyme in the central nervous system, catalyzes the breakdown of neurotransmitters through oxidative deamination. This process is essential for the regulation of neuroactive and vasoactive amines, implicating the enzyme in the modulation of mood and cognitive functions. The enzyme's ability to preferentially degrade specific amines like benzylamine and phenylethylamine further delineates its role in amine metabolism.

THERAPEUTIC SIGNIFICANCE:
The exploration of Amine oxidase [flavin-containing] B's function offers a promising avenue for the development of novel therapeutic approaches. Given its central role in neurotransmitter metabolism, targeting this enzyme could lead to breakthroughs in treating neurological and psychiatric conditions.

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