Focused On-demand Library for Histone deacetylase 8

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.


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


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
Q9BY41

UPID:
HDAC8_HUMAN

ALTERNATIVE NAMES:
Protein deacetylase HDAC8; Protein decrotonylase HDAC8

ALTERNATIVE UPACC:
Q9BY41; A6ND12; A6ND61; A6NET3; A6NJR3; A8MQ62; B4DKN0; B4DV22; Q86VC8; Q9NP76; Q9NYH4

BACKGROUND:
Histone deacetylase 8, known for its roles in epigenetic repression and transcriptional regulation, is crucial in cell cycle progression and developmental events. It functions through deacetylation of lysine residues on histones and the cohesin complex protein SMC3, affecting chromatin structure and smooth muscle cell contractility.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in Cornelia de Lange syndrome 5, characterized by diverse developmental anomalies, HDAC8 represents a significant target for drug discovery. Exploring HDAC8's functions could lead to innovative treatments for this syndrome and potentially other developmental disorders.

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