Focused On-demand Library for Guanidino acid hydrolase, mitochondrial

Focused On-demand Libraries - Reaxense 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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, 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.

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

Fig. 1. The sreening 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

Reaxense

upacc

Q9BSE5

UPID:

GDAH_HUMAN

Alternative names:

Arginase, mitochondrial; Guanidinobutyrase, mitochondrial; Guanidinopropionase, mitochondrial

Alternative UPACC:

Q9BSE5; Q5TDH1; Q9H5J3

Background:

Guanidino acid hydrolase, mitochondrial, also known as Arginase, mitochondrial, Guanidinobutyrase, mitochondrial, and Guanidinopropionase, mitochondrial, plays a crucial role in the hydrolysis of linear guanidino acids into urea and corresponding amines. It exhibits specificity for substrates with negatively charged head groups and short chains, including taurocyamine, guanidino propanoic, and butanoic acids. This enzyme's activity suggests a protective cellular mechanism by detoxifying harmful guanidino acids and metabolizing L-arginine, albeit with low efficiency.

Therapeutic significance:

Understanding the role of Guanidino acid hydrolase, mitochondrial could open doors to potential therapeutic strategies.