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

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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 employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

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

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:

The Solute carrier organic anion transporter family member 1B3, known as OATP1B3, plays a crucial role in the Na(+)-independent uptake of organic anions. It exhibits broad substrate specificity, transporting a variety of compounds including bile acids, conjugated steroids, and thyroid hormones. Its ability to transport coproporphyrin I and III highlights its involvement in heme synthesis, while also facilitating the clearance of bile acids and organic anions from the liver.

Therapeutic significance:

OATP1B3's involvement in Hyperbilirubinemia, Rotor type, underscores its clinical relevance. By mediating the transport of bilirubin glucuronides, it contributes to detoxification processes. Understanding the role of OATP1B3 could open doors to potential therapeutic strategies, especially in the development of treatments for liver-related disorders and the optimization of chemotherapeutic drug delivery.