AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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.

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

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

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:

Lysine-specific demethylase 6A (KDM6A), also known as Histone demethylase UTX, plays a pivotal role in epigenetic regulation by specifically demethylating 'Lys-27' of histone H3. This action is crucial for the modulation of the histone code, affecting gene expression patterns involved in posterior development and HOX gene expression. KDM6A's activity is essential for the dynamic regulation of chromatin structure, facilitating the recruitment of the PRC1 complex and influencing histone modifications.

Therapeutic significance:

KDM6A is implicated in Kabuki syndrome 2, a congenital disorder characterized by intellectual disability and distinct physical features. Understanding the role of KDM6A in this syndrome could pave the way for targeted therapeutic strategies, offering hope for patients affected by this condition.

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