Focused On-demand Library for Cytochrome P450 2C8

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.

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.

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

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

P10632

UPID:

CP2C8_HUMAN

Alternative names:

CYPIIC8; Cytochrome P450 IIC2; Cytochrome P450 MP-12; Cytochrome P450 MP-20; Cytochrome P450 form 1; S-mephenytoin 4-hydroxylase

Alternative UPACC:

P10632; A8K9N8; B0AZN2; B7Z1F6; Q5VX93; Q8WWB1; Q9UCZ9

Background:

Cytochrome P450 2C8, known by alternative names such as CYPIIC8 and Cytochrome P450 MP-20, plays a crucial role in the metabolism of fatty acids, steroid hormones, and vitamins. This enzyme, encoded by the gene P10632, is a cytochrome P450 monooxygenase that utilizes molecular oxygen to insert one oxygen atom into a substrate while reducing the second into a water molecule. It is particularly noted for its ability to catalyze the epoxidation of polyunsaturated fatty acids and the hydroxylation of carbon-hydrogen bonds, including the metabolism of all trans-retinoic acid and estrogen steroid hormones.

Therapeutic significance:

Understanding the role of Cytochrome P450 2C8 could open doors to potential therapeutic strategies. Its involvement in the metabolism of crucial biological molecules highlights its significance in maintaining physiological balance and the potential for targeting in drug discovery efforts.