Focused On-demand Library for Cytochrome P450 3A7

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, 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 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.

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

P24462

UPID:

CP3A7_HUMAN

Alternative names:

CYPIIIA7; Cytochrome P450-HFLA; P450HLp2

Alternative UPACC:

P24462; A4D288; Q9H241

Background:

Cytochrome P450 3A7, known by alternative names such as CYPIIIA7, Cytochrome P450-HFLA, and P450HLp2, plays a crucial role in the metabolism of steroid hormones and vitamins during embryogenesis. This enzyme, encoded by the gene with accession number P24462, is a cytochrome P450 monooxygenase that utilizes molecular oxygen to hydroxylate carbon-hydrogen bonds, essential for metabolizing substances like dehydroepiandrosterone (DHEA) and all-trans-retinoic acid (atRA), contributing to the biosynthesis of steroid hormones and fetal development.

Therapeutic significance:

Understanding the role of Cytochrome P450 3A7 could open doors to potential therapeutic strategies, especially in the context of regulating steroid hormone levels and ensuring proper fetal development.