Focused On-demand Library for Protein disulfide-isomerase A3

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 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing focused 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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P30101

UPID:

PDIA3_HUMAN

Alternative names:

58 kDa glucose-regulated protein; 58 kDa microsomal protein; Disulfide isomerase ER-60; Endoplasmic reticulum resident protein 57; Endoplasmic reticulum resident protein 60

Alternative UPACC:

P30101; Q13453; Q14255; Q8IYF8; Q9UMU7

Background:

Protein disulfide-isomerase A3, also known as the 58 kDa glucose-regulated protein, plays a crucial role in protein folding through the formation, isomerization, and reduction or oxidation of disulfide bonds. This enzyme is pivotal in maintaining cellular homeostasis and is associated with calcitriol, the active form of vitamin D3, enhancing the vitamin's cellular actions without affecting the enzyme's activity.

Therapeutic significance:

Understanding the role of Protein disulfide-isomerase A3 could open doors to potential therapeutic strategies. Its involvement in protein folding and association with vital cellular processes underscores its potential as a target for drug discovery, aiming to modulate its function for therapeutic benefits.