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

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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

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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

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.