Focused On-demand Library for NAD-dependent protein deacetylase sirtuin-7

Details

Focused On-demand Libraries - Receptor.AI 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. Reaxense aids in their synthesis and provision.


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.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
Q9NRC8

UPID:
SIR7_HUMAN

ALTERNATIVE NAMES:
NAD-dependent protein deacylase sirtuin-7; Regulatory protein SIR2 homolog 7; SIR2-like protein 7

ALTERNATIVE UPACC:
Q9NRC8; A8K2K0; B3KSU8; Q3MIK4; Q9NSZ6; Q9NUS6

BACKGROUND:
SIRT7, an NAD-dependent protein deacetylase, is crucial for modulating gene expression via histone and non-histone protein deacetylation. It uniquely targets H3K18Ac and H3K36Ac, playing a key role in transcription repression and chromatin organization. SIRT7's activity extends beyond histones, affecting proteins involved in transcription, ribosomal RNA processing, and DNA damage response. Its presence in the nucleolus and impact on RNA polymerase I highlight its importance in cellular metabolism and stress responses.

THERAPEUTIC SIGNIFICANCE:
The unique function of SIRT7 in regulating gene expression and its association with cancer through histone mark H3K18Ac positions it as a potential target for therapeutic intervention. Exploring SIRT7's mechanisms could lead to innovative treatments for cancer and other diseases linked to gene expression dysregulation.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.