Focused On-demand Library for Chromodomain-helicase-DNA-binding protein 2

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.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

O14647

UPID:

CHD2_HUMAN

Alternative names:

ATP-dependent helicase CHD2

Alternative UPACC:

O14647; C6G482; Q96IP5

Background:

Chromodomain-helicase-DNA-binding protein 2 (CHD2), also known as ATP-dependent helicase CHD2, plays a pivotal role in chromatin remodeling. It specifically binds to the promoter of target genes, facilitating chromatin remodeling through the deposition of histone H3.3. This process is crucial for the regulation of gene expression, including myogenesis, where CHD2 interacts with MYOD1 to promote the expression of myogenic genes.

Therapeutic significance:

CHD2 is implicated in Developmental and Epileptic Encephalopathy 94 (DEE94), a severe form of epileptic encephalopathy characterized by early-onset refractory seizures and neurodevelopmental impairment. Understanding the role of CHD2 in DEE94 could open doors to potential therapeutic strategies, offering hope for patients suffering from this debilitating condition.