AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

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

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening 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.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

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:

Lysine-specific demethylase 6B (KDM6B) plays a pivotal role in epigenetic regulation by specifically demethylating 'Lys-27' of histone H3, influencing histone code and gene expression. It is crucial for posterior development through HOX gene regulation and participates in the inflammatory response by aiding macrophage differentiation. KDM6B also supports chromatin remodeling for T-box gene expression, linking T-box factors with the SMARCA4-containing SWI/SNF complex.

Therapeutic significance:

KDM6B's involvement in neurodevelopmental disorder with coarse facies and mild distal skeletal abnormalities highlights its potential as a therapeutic target. Understanding KDM6B's role could pave the way for innovative treatments for this disorder, emphasizing the importance of research in uncovering novel therapeutic strategies.

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