Focused On-demand Library for Methylcytosine dioxygenase TET2

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.

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 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 top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q6N021

UPID:

TET2_HUMAN

Alternative names:

Alternative UPACC:

Q6N021; B5MDU0; Q2TB88; Q3LIB8; Q96JX5; Q9HCM6; Q9NXW0

Background:

Methylcytosine dioxygenase TET2 plays a pivotal role in epigenetic regulation by converting 5-methylcytosine into 5-hydroxymethylcytosine, facilitating active DNA demethylation. This process is crucial for transcriptional regulation and maintaining genomic stability.

Therapeutic significance:

TET2's involvement in diseases such as Polycythemia vera, Myelodysplastic syndrome, and Immunodeficiency 75 with lymphoproliferation highlights its potential as a therapeutic target. Understanding TET2's role could lead to novel treatments for these hematopoietic disorders.