Focused On-demand Library for N-acetylaspartate 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.

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.

We use our state-of-the-art dedicated workflow for designing focused 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

Q8N9F0

UPID:

NAT8L_HUMAN

Alternative names:

Camello-like protein 3; N-acetyltransferase 8-like protein

Alternative UPACC:

Q8N9F0

Background:

N-acetylaspartate synthetase, also known as Camello-like protein 3 or N-acetyltransferase 8-like protein, plays a crucial role in the synthesis of N-acetylaspartate acid (NAA) from L-aspartate and acetyl-CoA. It is instrumental in promoting dopamine uptake by regulating TNF-alpha expression and attenuating methamphetamine-induced inhibition of dopamine uptake.

Therapeutic significance:

Linked to N-acetylaspartate deficiency, a metabolic disorder characterized by truncal ataxia, developmental delay, seizures, and microcephaly, understanding the role of N-acetylaspartate synthetase could open doors to potential therapeutic strategies.