Focused On-demand Library for Histone-lysine N-methyltransferase SUV39H1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

O43463

UPID:

SUV91_HUMAN

Alternative names:

Histone H3-K9 methyltransferase 1; Lysine N-methyltransferase 1A; Position-effect variegation 3-9 homolog; Suppressor of variegation 3-9 homolog 1

Alternative UPACC:

O43463; B2R6E8; B4DST0; Q53G60; Q6FHK6

Background:

Histone-lysine N-methyltransferase SUV39H1, also known as Histone H3-K9 methyltransferase 1, plays a pivotal role in chromatin structure and gene expression regulation through specific trimethylation of 'Lys-9' of histone H3. This modification is crucial for epigenetic transcriptional repression, heterochromatin formation at pericentric and telomere regions, and DNA methylation. SUV39H1's involvement extends to cellular processes such as cell cycle control, differentiation, and response to intracellular energy status via the eNoSC complex.

Therapeutic significance:

Understanding the role of Histone-lysine N-methyltransferase SUV39H1 could open doors to potential therapeutic strategies.