Focused On-demand Library for Glutamine-dependent NAD(+) 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.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening 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.

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

Q6IA69

UPID:

NADE_HUMAN

Alternative names:

NAD(+) synthase [glutamine-hydrolyzing]; NAD(+) synthetase

Alternative UPACC:

Q6IA69; B3KUU4; Q86SN2; Q9HA25; Q9NVM8

Background:

Glutamine-dependent NAD(+) synthetase, also known as NAD(+) synthase [glutamine-hydrolyzing] or NAD(+) synthetase, plays a pivotal role in the biosynthesis of nicotinamide adenine dinucleotide (NAD). This enzyme catalyzes the final step of the NAD de novo synthesis pathway, utilizing ATP and L-glutamine to convert deamido-NAD to NAD(+), a crucial coenzyme in cellular redox reactions.

Therapeutic significance:

The enzyme's link to Vertebral, cardiac, renal, and limb defects syndrome 3, a severe disorder marked by cardiac and renal anomalies, underscores its potential as a target for therapeutic intervention. Understanding the role of Glutamine-dependent NAD(+) synthetase could open doors to potential therapeutic strategies for this lethal condition.