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.
We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.
The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Our library is unique due to several crucial aspects:
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.