Focused On-demand Library for Cytochrome P450 3A5

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our top-notch dedicated system is used to design specialised 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

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.