Focused On-demand Library for Cytochrome P450 2U1

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

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

Q7Z449

UPID:

CP2U1_HUMAN

Alternative names:

Long-chain fatty acid omega-monooxygenase

Alternative UPACC:

Q7Z449; B2RMV7; Q96EQ6

Background:

Cytochrome P450 2U1, also known as Long-chain fatty acid omega-monooxygenase, plays a crucial role in the metabolism of arachidonic acid and its conjugates. This enzyme, by using molecular oxygen, inserts one oxygen atom into a substrate and reduces the second into a water molecule. It acts as an omega and omega-1 hydroxylase for arachidonic acid and possibly other long-chain fatty acids, modulating the arachidonic acid signaling pathway and influencing fatty acid signaling processes.

Therapeutic significance:

Cytochrome P450 2U1's involvement in Spastic paraplegia 56, a neurodegenerative disorder, highlights its potential as a target for therapeutic intervention. Understanding the role of Cytochrome P450 2U1 could open doors to potential therapeutic strategies for treating this condition and possibly other related disorders.