Focused On-demand Library for NAD-dependent protein deacetylase sirtuin-2

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Q8IXJ6

UPID:
SIR2_HUMAN

ALTERNATIVE NAMES:
NAD-dependent protein defatty-acylase sirtuin-2; Regulatory protein SIR2 homolog 2; SIR2-like protein 2

ALTERNATIVE UPACC:
Q8IXJ6; A8K3V1; B2RB45; O95889; Q924Y7; Q9P0G8; Q9UNT0; Q9Y6E9; U5TP13

BACKGROUND:
The NAD-dependent protein deacetylase sirtuin-2, with alternative names such as SIR2-like protein 2, is a master regulator of protein deacetylation, impacting histone and alpha-tubulin modifications. It orchestrates a wide array of cellular processes, from cell differentiation to autophagy, by modulating the acetylation status of numerous proteins. Its role extends to ensuring genomic stability and controlling the cell cycle, highlighting its critical function in maintaining cellular health.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of NAD-dependent protein deacetylase sirtuin-2 holds promise for unveiling novel therapeutic avenues. Given its central role in maintaining genomic integrity and regulating cell cycle, targeting this protein could lead to breakthroughs in the treatment of diseases where these processes are disrupted.

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