AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cytochrome P450 3A5

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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 use our state-of-the-art dedicated workflow for designing focused 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 stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P20815

UPID:

CP3A5_HUMAN

Alternative names:

CYPIIIA5; Cytochrome P450-PCN3

Alternative UPACC:

P20815; A4D289; B7Z5I7; Q53WY8; Q75MV0; Q9HB56

Background:

Cytochrome P450 3A5, known as CYPIIIA5 or Cytochrome P450-PCN3, plays a crucial role in the metabolism of steroid hormones and vitamins. It functions by using molecular oxygen to hydroxylate carbon-hydrogen bonds, a process essential for the biosynthesis of vital compounds like catechol estrogens and all-trans-retinoic acid. This enzyme exhibits high catalytic activity, transforming substrates such as testosterone, progesterone, and vitamins into biologically active metabolites.

Therapeutic significance:

Understanding the role of Cytochrome P450 3A5 could open doors to potential therapeutic strategies. Its involvement in the metabolism of critical hormones and vitamins highlights its potential as a target for modulating various physiological processes and treating metabolic disorders.

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