Focused On-demand Library for Histone deacetylase 3

Focused On-demand Libraries - Receptor.AI 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.


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.


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.


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


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
Receptor.AI
 
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) plays a pivotal role in epigenetic repression by deacetylating lysine residues on histones and other substrates, thereby regulating transcription, cell cycle, and development. It forms part of large multiprotein complexes and is involved in various cellular functions, including BCL6 transcriptional repressor activity, endothelial cell survival under stress, and regulation of the circadian clock. HDAC3 also exhibits protein-lysine deacylase activity, contributing to protein decrotonylation and de-2-hydroxyisobutyrylation.

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

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