Focused On-demand Library for Peptidyl-prolyl cis-trans isomerase FKBP5

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.

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

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q13451

UPID:

FKBP5_HUMAN

Alternative names:

51 kDa FK506-binding protein; 54 kDa progesterone receptor-associated immunophilin; Androgen-regulated protein 6; FF1 antigen; FK506-binding protein 5; FKBP54; HSP90-binding immunophilin; Rotamase

Alternative UPACC:

Q13451; F5H7R1; Q59EB8; Q5TGM6

Background:

Peptidyl-prolyl cis-trans isomerase FKBP5, known by various names such as FKBP54 and HSP90-binding immunophilin, plays a pivotal role in cellular processes. It functions as an immunophilin with PPIase and co-chaperone activities, crucial for the intracellular trafficking of steroid hormone receptors and regulating Akt/AKT1 activity. Its interaction with proteins like IKBKE and IKBKB enhances NF-kappaB activation and IFN production.

Therapeutic significance:

Understanding the role of Peptidyl-prolyl cis-trans isomerase FKBP5 could open doors to potential therapeutic strategies. Its involvement in key signaling pathways and cellular processes underscores its potential as a target for drug discovery, aiming to modulate immune responses and hormone receptor signaling.