Focused On-demand Library for Ultra-long-chain fatty acid omega-hydroxylase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We employ our advanced, specialised process to create targeted 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

Q6NT55

UPID:

CP4FN_HUMAN

Alternative names:

Cytochrome P450 4F22

Alternative UPACC:

Q6NT55; Q8N8H4

Background:

Cytochrome P450 4F22, an ultra-long-chain fatty acid omega-hydroxylase, plays a pivotal role in epidermal ceramide biosynthesis. It hydroxylates the terminal carbon of ultra-long-chain fatty acyls, contributing to the synthesis of omega-hydroxy-ultra-long chain fatty acylceramides, essential for the stratum corneum's permeability barrier.

Therapeutic significance:

Cytochrome P450 4F22's dysfunction is linked to Ichthyosis, congenital, autosomal recessive 5, characterized by abnormal skin scaling. Understanding its role could lead to novel treatments for skin barrier disorders.