Focused On-demand Library for Protein disulfide-isomerase A3

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 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 utilise our cutting-edge, exclusive workflow to develop 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.

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

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.