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

Details

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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
O15550

UPID:
KDM6A_HUMAN

ALTERNATIVE NAMES:
Histone demethylase UTX; Ubiquitously-transcribed TPR protein on the X chromosome; Ubiquitously-transcribed X chromosome tetratricopeptide repeat protein; [histone H3]-trimethyl-L-lysine(27) demethylase 6A

ALTERNATIVE UPACC:
O15550; Q52LL9; Q5JVQ7

BACKGROUND:
The ubiquitously-transcribed X chromosome tetratricopeptide repeat protein, or KDM6A, is a key player in chromatin remodeling and gene expression regulation. By demethylating trimethylated and dimethylated H3 'Lys-27', KDM6A regulates the balance between methylation states of histone H3, crucial for cell differentiation and development. Its demethylase-independent role further underscores its importance in T-box family member-dependent gene expression.

THERAPEUTIC SIGNIFICANCE:
Given its involvement in Kabuki syndrome 2, a genetic disorder with a spectrum of physical and intellectual disabilities, KDM6A represents a significant target for drug discovery. Understanding the role of KDM6A could open doors to potential therapeutic strategies, offering new avenues for treatment and management of this syndrome.

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