Focused On-demand Library for Thiamine transporter 2

Focused On-demand Libraries - Receptor.AI 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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by Reaxense.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


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


 

Fig. 1. The screening 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.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
Q9BZV2

UPID:
S19A3_HUMAN

ALTERNATIVE NAMES:
Solute carrier family 19 member 3

ALTERNATIVE UPACC:
Q9BZV2

BACKGROUND:
The protein Thiamine transporter 2, identified as Solute carrier family 19 member 3, mediates the cellular uptake of thiamine via a specific proton anti-port mechanism, distinguishing itself by its lack of folate transport capability. It also facilitates the transport of pyridoxine, highlighting its pivotal role in the metabolism of crucial vitamins. This protein's function is vital for maintaining cellular thiamine levels, ensuring proper metabolic processes.

THERAPEUTIC SIGNIFICANCE:
Linked to Thiamine metabolism dysfunction syndrome 2, Thiamine transporter 2's dysfunction manifests in severe neurological disorders, including encephalopathy and dystonia, triggered by febrile illnesses. The exploration of Thiamine transporter 2's function and its mechanisms offers a promising avenue for developing therapeutic interventions that could significantly impact the management and treatment of related metabolic disorders.

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