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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. 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.


Our high-tech, dedicated method is applied to construct targeted 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
Q96EB6

UPID:
SIR1_HUMAN

ALTERNATIVE NAMES:
NAD-dependent protein deacylase sirtuin-1; Regulatory protein SIR2 homolog 1; SIR2-like protein 1

ALTERNATIVE UPACC:
Q96EB6; Q2XNF6; Q5JVQ0; Q9GZR9; Q9Y6F0

BACKGROUND:
The protein NAD-dependent protein deacetylase sirtuin-1, with aliases such as Regulatory protein SIR2 homolog 1 and SIR2-like protein 1, is essential for skeletal muscle cell differentiation and nutrient response. It is part of the eNoSC complex, which mediates rDNA silencing based on intracellular energy status, and deacetylates various transcription factors, thereby regulating gene expression. Its activity is linked to the cytosolic NAD+/NADH ratio, reflecting its role in metabolic changes and stress responses.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of NAD-dependent protein deacetylase sirtuin-1 unveils potential avenues for therapeutic intervention.

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