Focused On-demand Library for Tricarboxylate transport protein, mitochondrial

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.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

P53007

UPID:

TXTP_HUMAN

Alternative names:

Citrate transport protein; Mitochondrial citrate carrier; Solute carrier family 25 member 1; Tricarboxylate carrier protein

Alternative UPACC:

P53007; A8K8E8; Q9BSK6

Background:

The Tricarboxylate transport protein, mitochondrial, also known as Citrate transport protein, plays a crucial role in cellular energy metabolism. It facilitates the exchange of citrate from the mitochondria to the cytosol, impacting glycolysis regulation and acetyl-CoA production, essential for fatty acids and sterols synthesis. This protein's activity is vital for neuromuscular junction formation, indicating its importance in muscle function and neurological health.

Therapeutic significance:

Linked to Combined D-2- and L-2-hydroxyglutaric aciduria and congenital Myasthenic syndrome, 23, presynaptic, the Tricarboxylate transport protein's dysfunction underscores its therapeutic potential. Targeting its pathway could offer novel treatments for these neurometabolic and neuromuscular disorders, emphasizing the need for advanced research in its mechanism and therapeutic applications.