Focused On-demand Library for Phospholipid-transporting ATPase ABCA1

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.

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 our partner Reaxense.

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 employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

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:

The Phospholipid-transporting ATPase ABCA1, also known as ATP-binding cassette sub-family A member 1, plays a crucial role in lipid metabolism. It catalyzes the transfer of phospholipids and cholesterol to apolipoproteins, forming high-density lipoproteins (HDLs), essential for cholesterol efflux. This protein prefers phosphatidylcholine over phosphatidylserine and operates by translocating phospholipids across the membrane.

Therapeutic significance:

ABCA1's dysfunction is linked to Tangier disease and Hypoalphalipoproteinemia, both characterized by abnormal HDL cholesterol levels and increased risk of coronary artery disease. Understanding ABCA1's mechanism offers a pathway to novel treatments for these lipid disorders, potentially reducing cardiovascular disease risk.