Focused On-demand Library for Solute carrier organic anion transporter family member 1B3

Details

Focused On-demand Libraries - Receptor.AI 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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Q9NPD5

UPID:
SO1B3_HUMAN

ALTERNATIVE NAMES:
Liver-specific organic anion transporter 2; OATP1B3; Organic anion transporter 8; Organic anion-transporting polypeptide 8; Solute carrier family 21 member 8

ALTERNATIVE UPACC:
Q9NPD5; E7EMT8; Q5JAR4

BACKGROUND:
OATP1B3, or Liver-specific organic anion transporter 2, is integral to the hepatic uptake of a wide range of organic anions. This includes not only endogenous substances like bile acids and thyroid hormones but also exogenous compounds such as statins and chemotherapeutic drugs. Its pH-sensitive substrate specificity and involvement in the blood-testis-barrier suggest a complex regulatory role in both liver function and systemic detoxification.

THERAPEUTIC SIGNIFICANCE:
Given its role in diseases like Hyperbilirubinemia, Rotor type, OATP1B3 represents a significant target for drug discovery. Its capacity to transport various drugs, including statins and chemotherapeutics, further highlights its therapeutic potential. Enhancing our understanding of OATP1B3 could lead to novel approaches in treating liver diseases and improving drug efficacy and safety.

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