Focused On-demand Library for Carboxylesterase 3

Details

Focused On-demand Libraries - Receptor.AI 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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.


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
Receptor.AI
 
UPACC
Q6UWW8

UPID:
EST3_HUMAN

ALTERNATIVE NAMES:
Liver carboxylesterase 31 homolog

ALTERNATIVE UPACC:
Q6UWW8; B2Z3W9; F5H242; Q7Z6J1; Q9H6X7

BACKGROUND:
The enzyme Carboxylesterase 3, with alternative identification as Liver carboxylesterase 31 homolog, is integral to the body's defense mechanism against xenobiotics. It achieves this through the hydrolysis of ester and amide bonds in prodrugs, thereby activating them. This enzyme exhibits a low catalytic efficiency for CPT-11 hydrolysis, a key prodrug in cancer treatment.

THERAPEUTIC SIGNIFICANCE:
The exploration of Carboxylesterase 3's function offers promising avenues for drug discovery and development. By elucidating its role in prodrug activation, particularly in cancer therapeutics, novel approaches to enhance drug delivery and effectiveness can be developed, potentially revolutionizing treatment paradigms.

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