AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cytochrome P450 1A2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

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 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

P05177

UPID:

CP1A2_HUMAN

Alternative names:

CYPIA2; Cholesterol 25-hydroxylase; Cytochrome P(3)450; Cytochrome P450 4; Cytochrome P450-P3; Hydroperoxy icosatetraenoate dehydratase

Alternative UPACC:

P05177; Q16754; Q6NWU3; Q6NWU5; Q9BXX7; Q9UK49

Background:

Cytochrome P450 1A2, known by alternative names such as CYPIA2 and Cholesterol 25-hydroxylase, plays a pivotal role in the metabolism of various substances. This enzyme is crucial for the metabolism of fatty acids, steroid hormones, and vitamins. It operates by inserting one oxygen atom into a substrate and reducing the second into a water molecule, a process supported by NADPH via cytochrome P450 reductase. Notably, it exhibits high catalytic activity for the formation of hydroxyestrogens and metabolizes cholesterol towards 25-hydroxycholesterol, crucial for cellular cholesterol homeostasis.

Therapeutic significance:

Understanding the role of Cytochrome P450 1A2 could open doors to potential therapeutic strategies. Its involvement in the metabolism of endogenous substrates and xenobiotics highlights its potential as a target for modulating various metabolic pathways, offering avenues for the development of novel therapeutic interventions.

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