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


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Q96DB2

UPID:
HDA11_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
Q96DB2; B4DDK1; Q9H6I7; Q9H6X3; Q9NTC9

BACKGROUND:
Histone deacetylase 11, a key enzyme in epigenetic control, is responsible for removing acetyl groups from lysine residues on histones H2A, H2B, H3, and H4. This deacetylation marks the chromatin for epigenetic repression, affecting transcription, cell division, and development. HDAC11 functions within large protein complexes to exert its effects.

THERAPEUTIC SIGNIFICANCE:
Exploring the function of Histone deacetylase 11 offers a promising avenue for drug discovery. By elucidating its role in epigenetic mechanisms, researchers can identify novel therapeutic targets for conditions where gene expression regulation is altered.

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