Focused On-demand Library for Cytochrome P450 3A4

Focused On-demand Libraries - Receptor.AI 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. Reaxense aids in their synthesis and provision.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Receptor.AI
 
UPACC
P08684

UPID:
CP3A4_HUMAN

ALTERNATIVE NAMES:
1,4-cineole 2-exo-monooxygenase; 1,8-cineole 2-exo-monooxygenase; Albendazole monooxygenase (sulfoxide-forming); Albendazole sulfoxidase; CYPIIIA3; CYPIIIA4; Cholesterol 25-hydroxylase; Cytochrome P450 3A3; Cytochrome P450 HLp; Cytochrome P450 NF-25; Cytochrome P450-PCN1; Nifedipine oxidase; Quinine 3-monooxygenase

ALTERNATIVE UPACC:
P08684; P05184; Q16757; Q9UK50

BACKGROUND:
The Cytochrome P450 3A4 enzyme, known by alternative names such as CYPIIIA4 and Nifedipine oxidase, plays a critical role in the human body's ability to process various compounds. It is involved in the metabolism of sterols, steroid hormones, and fatty acids, and is responsible for the oxidative metabolism of xenobiotics. The enzyme's activity includes the hydroxylation of carbon-hydrogen bonds and the metabolism of testosterone, contributing to cholesterol degradation and bile acid biosynthesis.

THERAPEUTIC SIGNIFICANCE:
Cytochrome P450 3A4's involvement in the pathogenesis of Vitamin D-dependent rickets 3 highlights its therapeutic potential. By elucidating the enzyme's mechanisms and interactions, researchers can pave the way for innovative treatments for metabolic disorders and improve drug metabolism, offering personalized medicine solutions for a range of conditions.

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