Focused On-demand Library for Carboxylesterase 4A

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.

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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q5XG92

UPID:

EST4A_HUMAN

Alternative names:

Alternative UPACC:

Q5XG92; A8KAJ6; B7Z349; B7Z3L2; B7Z6R3; Q6UX55; Q8N9F4

Background:

Carboxylesterase 4A, identified by the accession number Q5XG92, is classified as a probable carboxylesterase. This enzyme plays a crucial role in the hydrolysis of ester and amide bonds, a fundamental process in the metabolism of various substances within the body. Its activity influences the breakdown and assimilation of drugs, detoxification, and the metabolism of fats.

Therapeutic significance:

Understanding the role of Carboxylesterase 4A could open doors to potential therapeutic strategies. By elucidating its precise functions and mechanisms, researchers can target this enzyme for the development of novel treatments aimed at enhancing drug metabolism, improving detoxification processes, and managing disorders related to lipid metabolism.