Focused On-demand Library for Cytochrome P450 26C1

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q6V0L0

UPID:

CP26C_HUMAN

Alternative names:

Alternative UPACC:

Q6V0L0; Q5VXH6

Background:

Cytochrome P450 26C1 plays a pivotal role in the metabolism of retinoates, the active metabolites of vitamin A, crucial for signaling in animals. It specifically catalyzes the oxidation of all-trans-retinoic acid (atRA), the biologically active isomer of vitamin A, along with other isomers like 9-cis-RA, contributing to the regulation of atRA homeostasis and signaling. This enzyme's unique ability to metabolize retinoates with high efficiency underscores its significance in maintaining proper cellular function.

Therapeutic significance:

Given its involvement in the metabolism of retinoates, critical for cellular signaling and homeostasis, Cytochrome P450 26C1's dysfunction is linked to Focal facial dermal dysplasia 4, characterized by preauricular skin lesions. Understanding the role of Cytochrome P450 26C1 could open doors to potential therapeutic strategies for managing this condition and possibly other retinoic acid-related disorders.