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 specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

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

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

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.