Focused On-demand Library for N-acetylaspartate synthetase

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


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 screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
Q8N9F0

UPID:
NAT8L_HUMAN

ALTERNATIVE NAMES:
Camello-like protein 3; N-acetyltransferase 8-like protein

ALTERNATIVE UPACC:
Q8N9F0

BACKGROUND:
The enzyme N-acetylaspartate synthetase, with alternative names Camello-like protein 3 and N-acetyltransferase 8-like protein, catalyzes the formation of N-acetylaspartate acid from L-aspartate and acetyl-CoA. It enhances dopamine uptake through TNF-alpha expression regulation and mitigates methamphetamine's effects on dopamine uptake.

THERAPEUTIC SIGNIFICANCE:
Its association with N-acetylaspartate deficiency, manifesting as developmental delays, seizures, and microcephaly, underscores the therapeutic potential of N-acetylaspartate synthetase in treating metabolic disorders.

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