Focused On-demand Library for Lysine-specific demethylase 3B

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 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 use our state-of-the-art dedicated workflow for designing focused 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.

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

Reaxense

upacc

Q7LBC6

UPID:

KDM3B_HUMAN

Alternative names:

JmjC domain-containing histone demethylation protein 2B; Jumonji domain-containing protein 1B; Nuclear protein 5qNCA; [histone H3]-dimethyl-L-lysine(9) demethylase 3B

Alternative UPACC:

Q7LBC6; A6H8X7; Q9BVH6; Q9BW93; Q9BZ52; Q9NYF4; Q9UPS0

Background:

Lysine-specific demethylase 3B, also known as JmjC domain-containing histone demethylation protein 2B, plays a pivotal role in epigenetic regulation by specifically demethylating 'Lys-9' of histone H3. This action not only alters the histone code but also impacts gene expression, with potential implications in various biological processes and disease mechanisms.

Therapeutic significance:

Linked to Diets-Jongmans syndrome, a disorder marked by intellectual disability and distinctive facial features, Lysine-specific demethylase 3B's genetic variants underscore its clinical relevance. Understanding its role could open doors to potential therapeutic strategies, particularly in genetic disorders.