Focused On-demand Library for Peptidyl-prolyl cis-trans isomerase FKBP4

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.

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.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q02790

UPID:

FKBP4_HUMAN

Alternative names:

51 kDa FK506-binding protein; 52 kDa FK506-binding protein; 59 kDa immunophilin; FK506-binding protein 4; FKBP59; HSP-binding immunophilin; Immunophilin FKBP52; Rotamase

Alternative UPACC:

Q02790; D3DUQ1; Q9UCP1; Q9UCV7

Background:

Peptidyl-prolyl cis-trans isomerase FKBP4, known by alternative names such as FKBP52 and HSP-binding immunophilin, plays a pivotal role in cellular processes. It functions as an immunophilin protein with PPIase and co-chaperone activities, crucial for the intracellular trafficking of steroid hormone receptors. Its interaction with heat-shock protein 90 (HSP90) and regulation of TRPC1 channel opening underscore its importance in neuronal growth and microtubule dynamics.

Therapeutic significance:

Understanding the role of Peptidyl-prolyl cis-trans isomerase FKBP4 could open doors to potential therapeutic strategies. Its involvement in the regulation of neuronal growth and protection against oxidative stress in mitochondria highlights its potential as a target for therapeutic intervention in neurodegenerative diseases.