Focused On-demand Library for NAD-dependent protein deacylase sirtuin-5, mitochondrial

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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are 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 employ our advanced, specialised process to create 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.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
Q9NXA8

UPID:
SIR5_HUMAN

ALTERNATIVE NAMES:
Regulatory protein SIR2 homolog 5; SIR2-like protein 5

ALTERNATIVE UPACC:
Q9NXA8; B4DFM4; B4DYJ5; F5H5Z9; Q5T294; Q5T295; Q9Y6E6

BACKGROUND:
The mitochondrial enzyme NAD-dependent protein deacylase sirtuin-5, alternatively known as Regulatory protein SIR2 homolog 5, is a key regulator of protein post-translational modifications. It specifically catalyzes the removal of malonyl, succinyl, and glutaryl groups, facilitating the activation of enzymes like CPS1 for ammonia regulation, SOD1 for oxidative stress reduction, and HMGCS2 for enhanced ketogenesis.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of NAD-dependent protein deacylase sirtuin-5 offers a promising avenue for developing novel therapeutic approaches. Its critical role in metabolic regulation underscores its potential as a therapeutic target in metabolic diseases.

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