Focused On-demand Library for Lysine-specific demethylase 4B

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.

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.

We use our state-of-the-art dedicated workflow for designing 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

O94953

UPID:

KDM4B_HUMAN

Alternative names:

JmjC domain-containing histone demethylation protein 3B; Jumonji domain-containing protein 2B; [histone H3]-trimethyl-L-lysine(9) demethylase 4B

Alternative UPACC:

O94953; B9EGN8; D6W631; O75274; Q6P3R5; Q9P1V1; Q9UF40

Background:

Lysine-specific demethylase 4B, also known as JmjC domain-containing histone demethylation protein 3B or Jumonji domain-containing protein 2B, plays a pivotal role in the epigenetic regulation of gene expression. It specifically targets 'Lys-9' of histone H3 for demethylation, a process crucial for the dynamic regulation of chromatin structure and function. This protein's activity is essential for the development of the central nervous system.

Therapeutic significance:

The protein is implicated in Intellectual developmental disorder, autosomal dominant 65, characterized by delayed motor and speech acquisition, and variably impaired intellectual development. Understanding the role of Lysine-specific demethylase 4B could open doors to potential therapeutic strategies for this disorder.