Focused On-demand Library for N(G),N(G)-dimethylarginine dimethylaminohydrolase 2

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.


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.


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


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
O95865

UPID:
DDAH2_HUMAN

ALTERNATIVE NAMES:
DDAHII; Dimethylargininase-2; Protein G6a; S-phase protein

ALTERNATIVE UPACC:
O95865; A2BEZ7

BACKGROUND:
The protein known as N(G),N(G)-dimethylarginine dimethylaminohydrolase 2, or DDAHII, is instrumental in nitric oxide generation. By hydrolyzing inhibitors of nitric oxide synthase, such as ADMA and MMA, DDAHII ensures the proper regulation of nitric oxide, a molecule vital for numerous physiological processes.

THERAPEUTIC SIGNIFICANCE:
The exploration of N(G),N(G)-dimethylarginine dimethylaminohydrolase 2's function offers a promising avenue for the development of novel therapeutic approaches. Given its significant role in the modulation of nitric oxide, a critical mediator in vascular function, DDAHII represents a potential therapeutic target.

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