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

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Focused On-demand Libraries - Receptor.AI 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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. 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 screening 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 is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
P62937

UPID:
PPIA_HUMAN

ALTERNATIVE NAMES:
Cyclophilin A; Cyclosporin A-binding protein; Rotamase A

ALTERNATIVE UPACC:
P62937; A8K220; P05092; Q3KQW3; Q567Q0; Q6IBU5; Q96IX3; Q9BRU4; Q9BTY9; Q9UC61

BACKGROUND:
Cyclophilin A, a pivotal enzyme in protein folding, exerts significant effects on immune response, endothelial cell activation, and apoptosis through its peptidyl-prolyl cis-trans isomerase activity. It modulates MAPK/ERK, NF-kappa-B pathways, and plays a role in the assembly of TARDBP in hnRNP complexes, crucial for cellular stress responses and protein aggregate clearance. Its interaction with heparan sulfate glycosaminoglycans and role in platelet function underscore its multifaceted biological significance.

THERAPEUTIC SIGNIFICANCE:
The multifunctional nature of Cyclophilin A, encompassing immune modulation, apoptosis, and stress response, underscores its therapeutic potential. Targeting Cyclophilin A could lead to innovative treatments for inflammatory conditions, cardiovascular diseases, and strategies to combat viral infections, making it a prime candidate for drug discovery efforts.

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