Focused On-demand Library for Histone deacetylase 3

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

O15379

UPID:

HDAC3_HUMAN

Alternative names:

Protein deacetylase HDAC3; Protein deacylase HDAC3; RPD3-2; SMAP45

Alternative UPACC:

O15379; D3DQE1; O43268; Q9UEI5; Q9UEV0

Background:

Histone deacetylase 3 (HDAC3), also known as Protein deacetylase HDAC3, Protein deacylase HDAC3, RPD3-2, and SMAP45, is a crucial enzyme in the regulation of gene expression. It catalyzes the deacetylation of lysine residues on core histones and non-histone substrates, impacting transcriptional regulation, cell cycle progression, and developmental events. HDAC3's activity extends beyond histones, affecting proteins like KAT5, MEF2D, MAPK14, and RARA, and involves in various cellular processes including lipid metabolism, circadian clock regulation, and inflammatory response.

Therapeutic significance:

Understanding the role of Histone deacetylase 3 could open doors to potential therapeutic strategies.