Focused On-demand Library for Cytochrome P450 4B1

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

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

P13584

UPID:

CP4B1_HUMAN

Alternative names:

CYPIVB1; Cytochrome P450-HP

Alternative UPACC:

P13584; Q1HBI2; Q8TD85; Q8WWF2; Q8WWU9; Q8WWV0

Background:

Cytochrome P450 4B1, known as CYPIVB1 or Cytochrome P450-HP, plays a crucial role in the metabolism of various substances. This enzyme, found in liver microsomes, is part of an NADPH-dependent electron transport pathway. It is responsible for the oxidation of a wide range of compounds, including steroids, fatty acids, and xenobiotics, showcasing its versatility in biochemical processes.

Therapeutic significance:

Understanding the role of Cytochrome P450 4B1 could open doors to potential therapeutic strategies. Its ability to metabolize diverse compounds highlights its importance in drug development and detoxification processes, suggesting avenues for targeted interventions in metabolic disorders.