Focused On-demand Library for Phosphatidylethanolamine-binding protein 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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 utilise our cutting-edge, exclusive workflow to develop focused 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

P30086

UPID:

PEBP1_HUMAN

Alternative names:

HCNPpp; Neuropolypeptide h3; Prostatic-binding protein; Raf kinase inhibitor protein

Alternative UPACC:

P30086; B2R4S1

Background:

Phosphatidylethanolamine-binding protein 1, known by alternative names such as HCNPpp, Neuropolypeptide h3, and Raf kinase inhibitor protein, plays a crucial role in cellular processes. It binds ATP, opioids, and phosphatidylethanolamine, showcasing a lower affinity for phosphatidylinositol and phosphatidylcholine. Notably, it acts as a serine protease inhibitor, targeting thrombin, neuropsin, and chymotrypsin, and regulates the kinase activity of RAF1, highlighting its significance in signal transduction pathways.

Therapeutic significance:

Understanding the role of Phosphatidylethanolamine-binding protein 1 could open doors to potential therapeutic strategies.