Focused On-demand Library for Cytochrome P450 2E1

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.

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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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 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

P05181

UPID:

CP2E1_HUMAN

Alternative names:

4-nitrophenol 2-hydroxylase; CYPIIE1; Cytochrome P450-J

Alternative UPACC:

P05181; Q5VZD5; Q6NWT9; Q9UK47

Background:

Cytochrome P450 2E1, also known as CYPIIE1 and 4-nitrophenol 2-hydroxylase, plays a crucial role in the metabolism of fatty acids. It functions by using molecular oxygen to hydroxylate fatty acids, specifically at the omega-1 position, showing a preference for saturated fatty acids. This enzyme is also involved in the oxidative metabolism of xenobiotics, suggesting its importance in detoxifying harmful compounds.

Therapeutic significance:

Understanding the role of Cytochrome P450 2E1 could open doors to potential therapeutic strategies. Its involvement in fatty acid metabolism and detoxification processes highlights its potential as a target for treating metabolic disorders and reducing the toxicity of xenobiotics.