AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Liver carboxylesterase 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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.

 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.

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

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.

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