Focused On-demand Library for Glutamine synthetase

Focused On-demand Libraries - Reaxense 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 our associate 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.

Our top-notch dedicated system is used to design specialised 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

P15104

UPID:

GLNA_HUMAN

Alternative names:

Glutamate--ammonia ligase; Palmitoyltransferase GLUL

Alternative UPACC:

P15104; Q499Y9; Q5T9Z1; Q7Z3W4; Q8IZ17

Background:

Glutamine synthetase, known as Glutamate--ammonia ligase or Palmitoyltransferase GLUL, plays a pivotal role in nitrogen metabolism by catalyzing the ATP-dependent conversion of glutamate and ammonia to glutamine. This enzyme's activity is crucial in various tissues, including the brain, where it detoxifies ammonia and converts glutamate to glutamine, and the liver, where it aids in ammonia removal. Beyond its enzymatic functions, it is involved in endothelial cell migration, ribosomal 40S subunit biogenesis, and may act as a palmitoyltransferase for RHOJ.

Therapeutic significance:

Glutamine synthetase's dysfunction is linked to Congenital systemic glutamine deficiency, a rare disorder causing severe brain malformation, multi-organ failure, and neonatal death. Understanding the role of Glutamine synthetase could open doors to potential therapeutic strategies for this and related conditions.