Focused On-demand Library for Peptidyl-prolyl cis-trans isomerase FKBP2

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

P26885

UPID:

FKBP2_HUMAN

Alternative names:

13 kDa FK506-binding protein; FK506-binding protein 2; Immunophilin FKBP13; Rotamase

Alternative UPACC:

P26885; Q5BJH9; Q9BTS7

Background:

Peptidyl-prolyl cis-trans isomerase FKBP2, also known as 13 kDa FK506-binding protein, FK506-binding protein 2, Immunophilin FKBP13, and Rotamase, plays a crucial role in protein folding. It specifically accelerates the folding of proteins by catalyzing the cis-trans isomerization of proline imidic peptide bonds in oligopeptides, a process vital for proper protein function.

Therapeutic significance:

Understanding the role of Peptidyl-prolyl cis-trans isomerase FKBP2 could open doors to potential therapeutic strategies. Its pivotal function in protein folding highlights its importance in maintaining cellular function and integrity, suggesting that modulation of its activity could have therapeutic benefits.