Focused On-demand Library for Cytochrome P450 2E1

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.

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.

We utilise our cutting-edge, exclusive workflow to develop focused 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

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.