Focused On-demand Libraries - Receptor.AI Collaboration


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.


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


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our high-tech, dedicated method is applied to construct targeted libraries.


 

Fig. 1. The screening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
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:
The protein Liver carboxylesterase 1, with aliases such as Cholesteryl ester hydrolase and Brain carboxylesterase hBr1, is instrumental in the metabolism of various compounds. It exhibits a broad substrate specificity, including the hydrolysis of cocaine and the synthesis of fatty acid ethyl esters, highlighting its significant role in biochemical pathways related to detoxification and lipid metabolism.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Liver carboxylesterase 1 offers promising avenues for the development of novel therapeutic interventions, particularly in areas related to substance abuse and lipid disorders.

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