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

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening 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 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

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.