AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cytochrome P450 2B6

Available from Reaxense
Predicted by Alphafold

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.

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

Our library distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P20813

UPID:

CP2B6_HUMAN

Alternative names:

1,4-cineole 2-exo-monooxygenase; CYPIIB6; Cytochrome P450 IIB1

Alternative UPACC:

P20813; B4DWP3; Q2V565; Q9UK46

Background:

Cytochrome P450 2B6, known as CYPIIB6 or 1,4-cineole 2-exo-monooxygenase, plays a crucial role in the metabolism of endocannabinoids, steroids, and xenobiotics. It catalyzes the epoxidation of arachidonoylethanolamide and hydroxylates steroid hormones, including testosterone and estrogens, thereby influencing endocannabinoid system signaling and steroid hormone activity.

Therapeutic significance:

Understanding the role of Cytochrome P450 2B6 could open doors to potential therapeutic strategies. Its involvement in the metabolism of various biological molecules and drugs highlights its importance in pharmacogenomics and personalized medicine.

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