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:
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.