AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cytochrome P450 3A4

Available from Reaxense
Predicted by Alphafold

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.

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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

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:

Cytochrome P450 3A4, encoded by the gene with accession number P08684, is a versatile enzyme with a pivotal role in the metabolism of a wide array of substances. This includes the metabolism of sterols, steroid hormones, retinoids, fatty acids, and xenobiotics. It functions by inserting one oxygen atom into a substrate and reducing the second into a water molecule, a process facilitated by electrons provided by NADPH via cytochrome P450 reductase. Notably, it exhibits high catalytic activity for the formation of hydroxyestrogens and plays a crucial role in the oxidative deactivation of testosterone.

Therapeutic significance:

Given its involvement in the metabolism of vitamin D and its link to Vitamin D-dependent rickets 3, Cytochrome P450 3A4 represents a significant target for therapeutic intervention. Understanding the role of Cytochrome P450 3A4 could open doors to potential therapeutic strategies, particularly in addressing disorders of vitamin D metabolism and enhancing drug efficacy through tailored pharmacokinetics.

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