AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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

 Fig. 1. The sreening 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.

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

Reaxense

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:

NAD-dependent protein deacetylase sirtuin-2, also known as regulatory protein SIR2 homolog 2, plays a pivotal role in deacetylating internal lysines on histone and alpha-tubulin, alongside many other proteins. This enzyme is integral in modulating diverse biological processes including cell cycle control, genomic integrity, and metabolic networks. Its ability to deacetylate key transcription factors and components of the cell cycle machinery underscores its importance in cellular function and homeostasis.

Therapeutic significance:

Understanding the role of NAD-dependent protein deacetylase sirtuin-2 could open doors to potential therapeutic strategies. Its involvement in critical cellular processes such as cell cycle progression and genomic stability positions it as a key target for drug discovery efforts aimed at treating diseases linked to these fundamental biological mechanisms.

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