Focused On-demand Library for Cytochrome P450 2D6

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

P10635

UPID:

CP2D6_HUMAN

Alternative names:

CYPIID6; Cholesterol 25-hydroxylase; Cytochrome P450-DB1; Debrisoquine 4-hydroxylase

Alternative UPACC:

P10635; Q16752; Q2XND6; Q2XND7; Q2XNE0; Q6B012; Q6NXU8

Background:

Cytochrome P450 2D6 (CYP2D6), known for its roles as Cholesterol 25-hydroxylase, Cytochrome P450-DB1, and Debrisoquine 4-hydroxylase, is a pivotal enzyme in the metabolism of fatty acids, steroids, and retinoids. It facilitates the insertion of oxygen into substrates and the reduction of another oxygen atom into water, utilizing electrons from NADPH. CYP2D6 is instrumental in the epoxidation of polyunsaturated fatty acids and the metabolism of endocannabinoids and cholesterol, contributing to cellular cholesterol homeostasis and the conversion of all-trans retinol to all-trans retinal.

Therapeutic significance:

Understanding the role of Cytochrome P450 2D6 could open doors to potential therapeutic strategies, especially in modulating the endocannabinoid system and managing cholesterol levels.