Focused On-demand Library for Threonine aspartase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 high-tech, dedicated method is applied to construct targeted 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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

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.