Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 Reaxense.


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.


Our top-notch dedicated system is used to design specialised 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.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.


PARTNER
Receptor.AI
 
UPACC
Q5XG92

UPID:
EST4A_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
Q5XG92; A8KAJ6; B7Z349; B7Z3L2; B7Z6R3; Q6UX55; Q8N9F4

BACKGROUND:
The enzyme Carboxylesterase 4A, with the unique identifier Q5XG92, functions primarily as a probable carboxylesterase. It is instrumental in catalyzing the cleavage of ester and amide linkages, which is essential for the metabolic processing of a wide array of substances, including pharmaceuticals and lipids. This enzymatic activity is vital for drug detoxification, lipid metabolism, and the overall maintenance of physiological homeostasis.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Carboxylesterase 4A holds significant promise for the advancement of medical science. By gaining a deeper understanding of its role in metabolism and detoxification, it becomes possible to pioneer innovative therapeutic approaches. These could focus on optimizing drug efficacy, enhancing the body's natural detoxification pathways, or treating metabolic disorders, thereby improving patient outcomes.

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