Focused On-demand Library for Lysine-specific demethylase 5B

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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

Q9UGL1

UPID:

KDM5B_HUMAN

Alternative names:

Cancer/testis antigen 31; Histone demethylase JARID1B; Jumonji/ARID domain-containing protein 1B; PLU-1; Retinoblastoma-binding protein 2 homolog 1; [histone H3]-trimethyl-L-lysine(4) demethylase 5B

Alternative UPACC:

Q9UGL1; O95811; Q15752; Q9Y3Q5

Background:

Lysine-specific demethylase 5B, known as Histone demethylase JARID1B, plays a pivotal role in histone code by demethylating 'Lys-4' of histone H3. It does not affect H3 'Lys-9' or 'Lys-27', focusing on H3 'Lys-4' in various methylation states. This protein acts as a transcriptional corepressor for FOXG1B and PAX9, influencing gene expression. Additionally, it has a dual role in cancer, promoting breast cancer cell proliferation while potentially suppressing melanoma.

Therapeutic significance:

Given its involvement in Intellectual developmental disorder, autosomal recessive 65, and its dual role in cancer biology, targeting Lysine-specific demethylase 5B offers a promising avenue for therapeutic intervention. Understanding its function could lead to novel strategies for treating intellectual disabilities and cancer.