Explore the Potential with AI-Driven Innovation
Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.
We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.
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.
Fig. 1. The sreening workflow of Receptor.AI
Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.
Our library stands out due to several important features:
partner
Reaxense
upacc
P23141
UPID:
EST1_HUMAN
Alternative names:
Acyl-coenzyme A:cholesterol acyltransferase; Brain carboxylesterase hBr1; Carboxylesterase 1; Cholesteryl ester hydrolase; Cocaine carboxylesterase; Egasyn; HMSE; Methylumbelliferyl-acetate deacetylase 1; Monocyte/macrophage serine esterase; Retinyl ester hydrolase; Serine esterase 1; Triacylglycerol hydrolase
Alternative UPACC:
P23141; A6NIM1; A8K3K8; A8K844; E9PAU8; P82127; Q00015; Q13657; Q14062; Q16737; Q16788; Q549X7; Q549X8; Q86UK2; Q96EE8; Q9UC52; Q9UDG8; Q9UK77; Q9ULY2
Background:
Liver carboxylesterase 1, known by alternative names such as Acyl-coenzyme A:cholesterol acyltransferase and Cocaine carboxylesterase, plays a crucial role in the detoxification of xenobiotics and activation of prodrugs. It is adept at hydrolyzing both aromatic and aliphatic esters, crucial for metabolizing substances like cocaine into benzoylecgonine, and facilitating reverse cholesterol transport by converting cholesteryl esters to free cholesterols.
Therapeutic significance:
Understanding the role of Liver carboxylesterase 1 could open doors to potential therapeutic strategies, especially in the context of drug addiction treatment and cholesterol management.