Focused On-demand Library for Chromodomain-helicase-DNA-binding protein 3

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q12873

UPID:

CHD3_HUMAN

Alternative names:

ATP-dependent helicase CHD3; Mi-2 autoantigen 240 kDa protein; Mi2-alpha; Zinc finger helicase

Alternative UPACC:

Q12873; D3DTQ9; E9PG89; Q9Y4I0

Background:

Chromodomain-helicase-DNA-binding protein 3 (CHD3), also known as ATP-dependent helicase CHD3, plays a pivotal role in nucleosomal DNA binding and distortion. It is a crucial component of the NuRD complex, contributing to chromatin remodeling and transcriptional repression. CHD3's involvement extends to centrosomal pericentrin anchoring, crucial for spindle organization and centrosome integrity.

Therapeutic significance:

CHD3's mutation is linked to Snijders Blok-Campeau syndrome, characterized by intellectual disability, developmental delay, and speech impairments. Understanding CHD3's role could pave the way for innovative therapeutic strategies targeting this neurodevelopmental disorder.