Focused On-demand Library for Triosephosphate isomerase

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.

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 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

P60174

UPID:

TPIS_HUMAN

Alternative names:

Methylglyoxal synthase; Triose-phosphate isomerase

Alternative UPACC:

P60174; B7Z5D8; D3DUS9; P00938; Q6FHP9; Q6IS07; Q8WWD0; Q96AG5

Background:

Triosephosphate isomerase, also known as Methylglyoxal synthase, plays a pivotal role in glycolysis and gluconeogenesis by catalyzing the interconversion between dihydroxyacetone phosphate and D-glyceraldehyde-3-phosphate. Its efficiency in metabolic processes is unparalleled, and it also contributes to the production of methylglyoxal, a cytotoxic compound that can modify proteins, DNA, and lipids.

Therapeutic significance:

Triosephosphate isomerase deficiency, a multisystem disorder, highlights the enzyme's critical role in human health. This condition underscores the enzyme's potential as a target for therapeutic intervention, aiming to alleviate symptoms related to congenital hemolytic anemia, neuromuscular dysfunction, susceptibility to bacterial infection, and cardiomyopathy.