Focused On-demand Library for Phospholipid-transporting ATPase ABCA1

Details

Focused On-demand Libraries - Receptor.AI 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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
O95477

UPID:
ABCA1_HUMAN

ALTERNATIVE NAMES:
ATP-binding cassette sub-family A member 1; ATP-binding cassette transporter 1; Cholesterol efflux regulatory protein

ALTERNATIVE UPACC:
O95477; Q5VX33; Q96S56; Q96T85; Q9NQV4; Q9UN06; Q9UN07; Q9UN08; Q9UN09

BACKGROUND:
ABCA1, known for its roles as Cholesterol efflux regulatory protein and ATP-binding cassette transporter 1, is pivotal in the formation of nascent HDLs by facilitating the efflux of cholesterol and phospholipids to apolipoproteins. Its unique ability to translocate phospholipids through its hydrophobic tunnel is critical for maintaining lipid homeostasis.

THERAPEUTIC SIGNIFICANCE:
The association of ABCA1 with Tangier disease and primary Hypoalphalipoproteinemia underscores its therapeutic potential. Targeting ABCA1's activity could lead to innovative strategies for managing these genetic disorders, emphasizing the importance of further research into its biological functions.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.