Focused On-demand Library for Esterase OVCA2

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

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 distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q8WZ82

UPID:

OVCA2_HUMAN

Alternative names:

Ovarian cancer-associated gene 2 protein

Alternative UPACC:

Q8WZ82; Q86XN3; Q8IW87; Q9UCX9

Background:

Esterase OVCA2, also known as Ovarian cancer-associated gene 2 protein, is a notable enzyme in the realm of biochemistry. Its alternative name hints at a potential link to ovarian cancer, although its specific functions and mechanisms of action are yet to be fully elucidated. The protein's unique esterase activity suggests it plays a crucial role in various biological processes, including the breakdown of ester bonds.

Therapeutic significance:

Understanding the role of Esterase OVCA2 could open doors to potential therapeutic strategies. Its association with ovarian cancer, as suggested by its alternative name, makes it a promising target for drug discovery efforts aimed at developing novel treatments for this and potentially other related diseases.