Focused On-demand Library for Thiamine transporter 2

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.

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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

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

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.