Focused On-demand Library for Carboxylesterase 3

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 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 our associate 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.

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

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

Reaxense

upacc

Q6UWW8

UPID:

EST3_HUMAN

Alternative names:

Liver carboxylesterase 31 homolog

Alternative UPACC:

Q6UWW8; B2Z3W9; F5H242; Q7Z6J1; Q9H6X7

Background:

Carboxylesterase 3, also known as Liver carboxylesterase 31 homolog, plays a crucial role in the detoxification of xenobiotics and the activation of ester and amide prodrugs. Its enzymatic activity is pivotal in the metabolism of various substances, facilitating the body's ability to neutralize and eliminate potentially harmful compounds.

Therapeutic significance:

Understanding the role of Carboxylesterase 3 could open doors to potential therapeutic strategies. Its involvement in the activation of cancer therapeutics, such as the prodrug CPT-11 for camptothecin, underscores its significance in enhancing drug efficacy and safety profiles.