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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our top-notch dedicated system is used to design specialised 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.


PARTNER
Receptor.AI
 
UPACC
Q9NQR4

UPID:
NIT2_HUMAN

ALTERNATIVE NAMES:
Nitrilase homolog 2

ALTERNATIVE UPACC:
Q9NQR4; B2R9A3; D3DN47; Q8WUF0

BACKGROUND:
The enzyme Omega-amidase NIT2, with alternative name Nitrilase homolog 2, is pivotal in the detoxification process within cells. By converting harmful substances like 2-oxoglutaramate and 2-oxosuccinamate into useful compounds such as 2-oxoglutarate and oxaloacetate, it plays an essential role in maintaining metabolic balance.

THERAPEUTIC SIGNIFICANCE:
The exploration of Omega-amidase NIT2's function offers promising avenues for therapeutic intervention. Given its involvement in crucial detoxification pathways, targeting this enzyme could lead to innovative treatments for diseases related to metabolic imbalance.

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