Focused On-demand Library for Protein disulfide-isomerase

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

P07237

UPID:

PDIA1_HUMAN

Alternative names:

Cellular thyroid hormone-binding protein; Prolyl 4-hydroxylase subunit beta; p55

Alternative UPACC:

P07237; B2RDQ2; P30037; P32079; Q15205; Q6LDE5

Background:

Protein disulfide-isomerase, also known as Cellular thyroid hormone-binding protein, Prolyl 4-hydroxylase subunit beta, and p55, plays a crucial role in protein folding through the formation, breakage, and rearrangement of disulfide bonds. Its activity is pivotal both at the cell surface and within the cell, influencing the structural integrity of proteins and facilitating hormone biogenesis. Additionally, it serves as a receptor for LGALS9, enhancing cell migration through modifications of the plasma membrane redox state.

Therapeutic significance:

Cole-Carpenter syndrome 1, characterized by severe bone fragility and craniosynostosis, is linked to mutations affecting this protein. Understanding the role of Protein disulfide-isomerase could open doors to potential therapeutic strategies for managing and treating this genetic disorder.