Focused On-demand Library for Threonine aspartase 1

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We use our state-of-the-art dedicated workflow for designing focused 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

Q9H6P5

UPID:

TASP1_HUMAN

Alternative names:

Alternative UPACC:

Q9H6P5; B7Z690; B7Z963; Q5TDU9; Q9BQN0; Q9NQ08; Q9NTS6; Q9NXJ2

Background:

Threonine aspartase 1, identified by the accession number Q9H6P5, plays a pivotal role in cellular processes through its protease activity. It is instrumental in the processing and activation of KMT2A/MLL1, a critical regulator of gene expression, and similarly influences KMT2D/MLL2. This protein's activity extends to the regulation of HOXA genes and key cell cycle regulators such as CCNA1, CCNB1, CCNE1, and CDKN2A, showcasing its broad impact on cellular function.

Therapeutic significance:

Linked to Suleiman-El-Hattab syndrome, Threonine aspartase 1's involvement in this autosomal recessive disorder underscores its clinical importance. The syndrome's manifestation, including developmental delays, cardiovascular malformations, and distinctive facial features, highlights the protein's potential as a therapeutic target. Understanding the role of Threonine aspartase 1 could open doors to potential therapeutic strategies, offering hope for interventions in genetic disorders.