Focused On-demand Library for Phosphatidylethanolamine-binding protein 1

Focused On-demand Libraries - Reaxense 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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

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.