Focused On-demand Library for Thiamine transporter 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 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.

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

Fig. 1. The sreening workflow of Receptor.AI

Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive 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

O60779

UPID:

S19A2_HUMAN

Alternative names:

Solute carrier family 19 member 2; Thiamine carrier 1

Alternative UPACC:

O60779; B2R9H0; B4E1X4; Q8WV87; Q9UBL7; Q9UKJ2; Q9UN31; Q9UN43

Background:

Thiamine transporter 1, also known as Solute carrier family 19 member 2, plays a crucial role as a high-affinity transporter for thiamine intake. It is pivotal in mediating H(+)-dependent pyridoxine transport, essential for cellular metabolism and neurological function. The protein's alternative names include Thiamine carrier 1, highlighting its specificity in thiamine transport.

Therapeutic significance:

Thiamine transporter 1 is directly linked to Thiamine-responsive megaloblastic anemia syndrome, a condition marked by megaloblastic anemia, diabetes mellitus, and sensorineural deafness. Understanding the role of Thiamine transporter 1 could open doors to potential therapeutic strategies, especially considering its improvement with high doses of thiamine.