Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.


PARTNER
Receptor.AI
 
UPACC
Q12908

UPID:
NTCP2_HUMAN

ALTERNATIVE NAMES:
Apical sodium-dependent bile acid transporter; Ileal Na(+)/bile acid cotransporter; Ileal sodium-dependent bile acid transporter; Na(+)-dependent ileal bile acid transporter; Sodium/taurocholate cotransporting polypeptide, ileal; Solute carrier family 10 member 2

ALTERNATIVE UPACC:
Q12908; A1L4F4; Q13839

BACKGROUND:
The Ileal sodium-dependent bile acid transporter, identified by its alternative names such as Na(+)-dependent ileal bile acid transporter, plays a critical role in the sodium-dependent reabsorption of bile acids, essential for lipid digestion and nutrient absorption. This protein ensures the conservation of bile acids through transport in the renal proximal tubules and collaborates with NTCP, OST, and BSEP in the bile acid recycling process.

THERAPEUTIC SIGNIFICANCE:
Primary Bile acid malabsorption, caused by genetic variants affecting this transporter, leads to significant gastrointestinal distress. Targeting the Ileal sodium/bile acid cotransporter's function offers a promising avenue for developing treatments for this and potentially other related disorders.

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