AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Chromodomain-helicase-DNA-binding protein 5

Available from Reaxense
Predicted by Alphafold

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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.

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

Q8TDI0

UPID:

CHD5_HUMAN

Alternative names:

ATP-dependent helicase CHD5

Alternative UPACC:

Q8TDI0; O75032; Q5TG89; Q7LGH2; Q9UFR9

Background:

Chromodomain-helicase-DNA-binding protein 5 (CHD5) is a pivotal chromatin-remodeling protein that plays a crucial role in gene transcription regulation. It binds DNA through histones, recognizing specific methylation patterns on histone H3, such as trimethylated 'Lys-27' and non-methylated 'Lys-4'. CHD5 is a component of the NuRD complex, influencing chromatin structure and contributing to nervous system development by activating neuron differentiation genes while repressing non-neuronal lineage genes.

Therapeutic significance:

CHD5's involvement in Parenti-Mignot neurodevelopmental syndrome, characterized by intellectual disability and epilepsy, underscores its therapeutic potential. Understanding CHD5's role could open doors to novel strategies for treating neurodevelopmental disorders.

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