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

Focused On-demand Libraries - Reaxense 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.

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.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

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.