AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1

Available from Reaxense
Predicted by Alphafold

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q13526

UPID:

PIN1_HUMAN

Alternative names:

Peptidyl-prolyl cis-trans isomerase Pin1; Rotamase Pin1

Alternative UPACC:

Q13526; A8K4V9; Q53X75

Background:

Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Pin1) is a pivotal enzyme that catalyzes the isomerization of phosphorylated Ser/Thr-Pro motifs, influencing the conformation and function of its target proteins. This process is crucial for various cellular processes, including mitosis, where Pin1 modulates the activity of NIMA and BTK, and plays a role in oncogene activation, centrosome amplification, and chromosome instability. Pin1's interaction with proteins like RAF1, PML, BCL6, FBXW7, and RBBP8/CtIP underscores its versatile regulatory functions in cell signaling pathways.

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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