Focused On-demand Library for ABC-type organic anion transporter ABCA8

Details

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.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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

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.


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
Receptor.AI
 
UPACC
O94911

UPID:
ABCA8_HUMAN

ALTERNATIVE NAMES:
ATP-binding cassette sub-family A member 8

ALTERNATIVE UPACC:
O94911; A1L3U3; C9JQE6; Q86WW0

BACKGROUND:
ABCA8, an ATP-binding cassette transporter, is integral to the cellular transport mechanism, facilitating the ATP-dependent import and efflux of key organic anions and cholesterol. It is known for its ability to transport taurocholate, estrone sulfate, and ochratoxin A. Additionally, ABCA8 is involved in mediating cholesterol efflux independently of apolipoproteins and contributes to sphingomyelin production, essential for oligodendrocyte function. Its synergy with ABCA1 potentiates cholesterol efflux, impacting high-density lipoprotein cholesterol regulation.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of ATP-binding cassette sub-family A member 8 unveils potential avenues for therapeutic intervention.

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