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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by Reaxense.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


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


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
Q13526

UPID:
PIN1_HUMAN

ALTERNATIVE NAMES:
Peptidyl-prolyl cis-trans isomerase Pin1; Rotamase Pin1

ALTERNATIVE UPACC:
Q13526; A8K4V9; Q53X75

BACKGROUND:
The enzyme Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, also known as Pin1, serves as a molecular switch in cellular processes by isomerizing phosphorylated Ser/Thr-Pro motifs. This action induces conformational changes in proteins, affecting various pathways such as mitosis regulation, kinase activity modulation, and DNA repair mechanisms. Pin1's ability to bind and degrade specific proteins like PML and BCL6, and its involvement in the JNK cascade and ubiquitination processes, highlight its critical role in maintaining cellular integrity and response to stimuli.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 could open doors to potential therapeutic strategies.

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