Focused On-demand Library for Carboxymethylenebutenolidase homolog

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Reaxense

upacc

Q96DG6

UPID:

CMBL_HUMAN

Alternative names:

Alternative UPACC:

Q96DG6; D3DTC7; Q8TED6

Background:

The Carboxymethylenebutenolidase homolog, identified by the accession number Q96DG6, plays a pivotal role in drug metabolism. It functions as a cysteine hydrolase, facilitating the conversion of prodrugs like olmesartan medoxomil into their active forms, such as olmerstatan, in the liver and intestine. This protein is also capable of activating beta-lactam antibiotics, including faropenem medoxomil and lenampicillin.

Therapeutic significance:

Understanding the role of Carboxymethylenebutenolidase homolog could open doors to potential therapeutic strategies. Its involvement in the activation of certain prodrugs and antibiotics underscores its potential as a target for enhancing drug efficacy and developing novel treatment approaches.