Focused On-demand Library for Cytochrome P450 2U1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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 employ our advanced, specialised process to create targeted libraries.

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

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.