Focused On-demand Library for Peptidyl-prolyl cis-trans isomerase FKBP8

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q14318

UPID:

FKBP8_HUMAN

Alternative names:

38 kDa FK506-binding protein; FK506-binding protein 8; FKBPR38; Rotamase

Alternative UPACC:

Q14318; C8C9T5; Q53GU3; Q7Z349; Q86YK6

Background:

Peptidyl-prolyl cis-trans isomerase FKBP8, also known as FK506-binding protein 8 or FKBPR38, plays a pivotal role in cellular processes. This protein, characterized by its inactivity that is reversed in the presence of calmodulin and calcium, functions as a chaperone for BCL2, directing it to mitochondria and influencing its phosphorylation state. The interaction between BCL2, FKBP8, calmodulin, and calcium is crucial for modulating BCL2's target binding, implicating FKBP8 in apoptosis regulation. Additionally, FKBP8 has been identified as a key player in inhibiting viral infection by influenza A viruses, highlighting its importance in immune response.

Therapeutic significance:

Understanding the role of Peptidyl-prolyl cis-trans isomerase FKBP8 could open doors to potential therapeutic strategies.