Focused On-demand Library for Cytochrome P450 4X1

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.

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.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q8N118

UPID:

CP4X1_HUMAN

Alternative names:

CYPIVX1

Alternative UPACC:

Q8N118; G3V1U1; Q5VVE5; Q6ZN67; Q8NAZ3

Background:

Cytochrome P450 4X1, alternatively known as CYPIVX1, plays a crucial role in the metabolism of endocannabinoids, particularly through the epoxidation of anandamide's arachidonoyl moiety. This enzyme, a cytochrome P450 monooxygenase, is unique in its selective catalytic activity, which does not extend to fatty acids, steroids, or prostaglandins. It operates by inserting one oxygen atom into its substrate and reducing the second oxygen atom into water, utilizing electrons supplied by NADPH via cytochrome P450 reductase.

Therapeutic significance:

Understanding the role of Cytochrome P450 4X1 could open doors to potential therapeutic strategies, especially in modulating endocannabinoid signaling, which is pivotal in various physiological processes.