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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 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

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.