AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for DNA (cytosine-5)-methyltransferase 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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.

We employ our advanced, specialised process to create 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

P26358

UPID:

DNMT1_HUMAN

Alternative names:

CXXC-type zinc finger protein 9; DNA methyltransferase HsaI; MCMT

Alternative UPACC:

P26358; A0AV63; B7ZLW6; Q9UHG5; Q9ULA2; Q9UMZ6

Background:

DNA (cytosine-5)-methyltransferase 1, also known as DNA methyltransferase HsaI or MCMT, plays a pivotal role in epigenetic regulation by methylating CpG residues. It ensures the inheritance of methylation patterns during DNA replication and is involved in chromatin association to maintain DNA methylation independently of replication. Its activity is crucial for the transcriptional repression of genes in embryonic stem cells and in the silencing of tumor suppressor genes in colorectal cancer.

Therapeutic significance:

Given its role in the progression of neuropathy, hereditary sensory, 1E, and cerebellar ataxia, deafness, and narcolepsy, autosomal dominant, targeting DNA (cytosine-5)-methyltransferase 1 offers a promising avenue for therapeutic intervention in these neurodegenerative disorders.

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