Focused On-demand Library for N-acetylneuraminate lyase

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.


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 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 screening 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
Receptor.AI
 
UPACC
Q9BXD5

UPID:
NPL_HUMAN

ALTERNATIVE NAMES:
N-acetylneuraminate pyruvate-lyase; N-acetylneuraminic acid aldolase; Sialate lyase; Sialate-pyruvate lyase; Sialic acid aldolase; Sialic acid lyase

ALTERNATIVE UPACC:
Q9BXD5; B2R839; Q4G0Q8; Q4G0Z2; Q64L88; Q6PEL0

BACKGROUND:
The enzyme N-acetylneuraminate lyase, also referred to as Sialate lyase or Sialic acid aldolase, is pivotal in the catabolism of sialic acids. It facilitates the breakdown of N-acetylneuraminic acid into pyruvate and N-acetylmannosamine, thereby preventing the reutilization of sialic acids. Its activity is crucial in the Neu5Gc degradation pathway, a significant process given that humans cannot synthesize Neu5Gc due to the inactivity of the CMAHP enzyme, yet it is ingested through food.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of N-acetylneuraminate lyase offers a promising avenue for developing novel therapeutic approaches, by targeting the enzyme's role in processing dietary Neu5Gc, which is implicated in various dietary and metabolic processes.

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