Focused On-demand Library for Cytochrome P450 4F8

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.

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.

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 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

P98187

UPID:

CP4F8_HUMAN

Alternative names:

CYPIVF8

Alternative UPACC:

P98187

Background:

Cytochrome P450 4F8 (CYPIVF8) is a pivotal enzyme in the metabolism of polyunsaturated fatty acids (PUFAs) and their oxylipins. It primarily functions by inserting one oxygen atom into a substrate and reducing the second into a water molecule, a process facilitated by NADPH via cytochrome P450 reductase. This enzyme exhibits a preference for omega-1 and omega-2 hydroxylation of arachidonate and prostaglandins, alongside epoxidation of PUFAs such as docosahexaenoic and docosapentaenoic acids.

Therapeutic significance:

Understanding the role of Cytochrome P450 4F8 could open doors to potential therapeutic strategies.