Focused On-demand Library for Argininosuccinate synthase

Focused On-demand Libraries - Reaxense 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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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 sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

P00966

UPID:

ASSY_HUMAN

Alternative names:

Citrulline--aspartate ligase

Alternative UPACC:

P00966; Q6LDL2; Q86UZ0; Q96GT4

Background:

Argininosuccinate synthase, also known as Citrulline--aspartate ligase, plays a pivotal role in the urea cycle. This enzyme facilitates the conversion of neurotoxic ammonia, produced during protein catabolism, into harmless urea in the liver. It catalyzes the formation of arginosuccinate from aspartate, citrulline, and ATP, contributing to arginine biosynthesis in most body tissues.

Therapeutic significance:

Citrullinemia 1, a disorder resulting from variants affecting the gene encoding argininosuccinate synthase, underscores the enzyme's clinical importance. This autosomal recessive disease manifests with elevated serum and urine citrulline levels, leading to ammonia intoxication. Understanding the role of argininosuccinate synthase could open doors to potential therapeutic strategies for urea cycle disorders.