Focused On-demand Library for Cholesterol transporter ABCA5

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.

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

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Reaxense

upacc

Q8WWZ7

UPID:

ABCA5_HUMAN

Alternative names:

ATP-binding cassette sub-family A member 5

Alternative UPACC:

Q8WWZ7; Q8IVJ2; Q96LJ1; Q96MS4; Q96PZ9; Q9NY14

Background:

The Cholesterol transporter ABCA5, also known as ATP-binding cassette sub-family A member 5, plays a pivotal role in cholesterol homeostasis. It functions as a cholesterol efflux transporter in macrophages, crucial for the formation of APOAI/high-density lipoproteins (HDL) at the plasma membrane under high cholesterol levels. This process is integral to reverse cholesterol transport, a key mechanism in reducing atherosclerosis risk. Additionally, ABCA5 may contribute to autolysosome processing, suggesting a broader role in cellular lipid metabolism.

Therapeutic significance:

Understanding the role of Cholesterol transporter ABCA5 could open doors to potential therapeutic strategies. Its involvement in cholesterol efflux and HDL formation positions it as a promising target for the development of treatments aimed at cardiovascular diseases, particularly those related to cholesterol management and atherosclerosis prevention.