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

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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 high-tech, dedicated method is applied to construct targeted 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 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

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.