Focused On-demand Library for Cytochrome P450 2C8

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

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.

Our high-tech, dedicated method is applied to construct 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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the 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.