Focused On-demand Library for Lysine-specific demethylase 6B

Focused On-demand Libraries - Receptor.AI 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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We employ our advanced, specialised process to create targeted 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
O15054

UPID:
KDM6B_HUMAN

ALTERNATIVE NAMES:
JmjC domain-containing protein 3; Jumonji domain-containing protein 3; Lysine demethylase 6B; [histone H3]-trimethyl-L-lysine(27) demethylase 6B

ALTERNATIVE UPACC:
O15054; C9IZ40; Q96G33

BACKGROUND:
The protein Lysine-specific demethylase 6B, known for its roles in histone demethylation, gene expression regulation, and chromatin remodeling, is essential for developmental processes and inflammatory response. By demethylating H3 'Lys-27', it influences HOX gene expression and macrophage differentiation, playing a significant role in both development and inflammation.

THERAPEUTIC SIGNIFICANCE:
Given its critical function in a neurodevelopmental disorder characterized by developmental delays and skeletal abnormalities, Lysine-specific demethylase 6B represents a promising target for therapeutic intervention. Exploring its mechanisms offers a gateway to developing targeted therapies for related conditions.

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