Focused On-demand Library for Thiamine transporter 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse 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

Q9BZV2

UPID:

S19A3_HUMAN

Alternative names:

Solute carrier family 19 member 3

Alternative UPACC:

Q9BZV2

Background:

Thiamine transporter 2, also known as Solute carrier family 19 member 3, plays a crucial role in the cellular uptake of thiamine (vitamin B1) through a high affinity mechanism, likely involving a proton anti-port system. This protein is essential for thiamine homeostasis, facilitating its transport across cell membranes without folate transport activity. Additionally, it is involved in the H(+)-dependent transport of pyridoxine (vitamin B6), underscoring its significance in vitamin metabolism.

Therapeutic significance:

Thiamine transporter 2 is directly linked to Thiamine metabolism dysfunction syndrome 2, a severe metabolic disorder characterized by episodic encephalopathy, seizures, and potential permanent dystonia due to bilateral lesions of the basal ganglia. Understanding the role of Thiamine transporter 2 could open doors to potential therapeutic strategies, offering hope for targeted treatments that could alleviate or prevent the devastating effects of this syndrome.