Focused On-demand Library for Cytochrome P450 3A7

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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.

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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.