AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for NAD-dependent protein deacetylase sirtuin-1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

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

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening 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.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

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:

NAD-dependent protein deacetylase sirtuin-1, also known as Regulatory protein SIR2 homolog 1 or SIR2-like protein 1, plays a pivotal role in linking transcriptional regulation to intracellular energetics. It coordinates diverse cellular functions including cell cycle, DNA damage response, metabolism, apoptosis, and autophagy. Sirtuin-1 modulates chromatin function via deacetylation of histones, influencing gene expression both positively and negatively. It acts as a sensor for the NAD+/NADH ratio, crucial under glucose deprivation and caloric restriction.

Therapeutic significance:

Understanding the role of NAD-dependent protein deacetylase sirtuin-1 could open doors to potential therapeutic strategies.

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