Focused On-demand Library for Aspartyl/asparaginyl beta-hydroxylase

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.

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.

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.

Our top-notch dedicated system is used to design specialised 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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q12797

UPID:

ASPH_HUMAN

Alternative names:

Aspartate beta-hydroxylase; Peptide-aspartate beta-dioxygenase

Alternative UPACC:

Q12797; A0A0A0MSK8; A6NDF4; A6NHI2; B4DIC9; B4E2K4; B7ZM95; E5RGP5; F5H667; Q6NXR7; Q8TB28; Q9H291; Q9H2C4; Q9NRI0; Q9NRI1; Q9Y4J0

Background:

Aspartyl/asparaginyl beta-hydroxylase, also known as Aspartate beta-hydroxylase or Peptide-aspartate beta-dioxygenase, plays a crucial role in modifying certain epidermal growth factor-like domains. This modification involves the hydroxylation of Asp or Asn residues, which is essential for protein function. Additionally, it acts as a membrane-bound Ca(2+)-sensing protein, contributing to the structure of ER-plasma membrane junctions and regulating T-cell activity.

Therapeutic significance:

The protein is implicated in a rare syndrome characterized by facial dysmorphism, lens dislocation, and anterior segment abnormalities. Understanding the role of Aspartyl/asparaginyl beta-hydroxylase could open doors to potential therapeutic strategies for this condition.