Focused On-demand Library for Protein disulfide-isomerase A6

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 includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create targeted 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 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

Q15084

UPID:

PDIA6_HUMAN

Alternative names:

Endoplasmic reticulum protein 5; Protein disulfide isomerase P5; Thioredoxin domain-containing protein 7

Alternative UPACC:

Q15084; B3KY95; B5MCQ5; B7Z254; B7Z4M8; F8WA83; Q53RC7; Q6ZSH5; Q99778

Background:

Protein disulfide-isomerase A6, also known as Endoplasmic reticulum protein 5, Protein disulfide isomerase P5, and Thioredoxin domain-containing protein 7, plays a crucial role in protein folding. It acts as a chaperone to prevent the aggregation of misfolded proteins and regulates the unfolded protein response (UPR) by interacting with UPR sensors such as ERN1 and EIF2AK3, inhibiting their signaling pathways. Additionally, it is involved in platelet aggregation and activation, responding to various agonists.

Therapeutic significance:

Understanding the role of Protein disulfide-isomerase A6 could open doors to potential therapeutic strategies.