Focused On-demand Libraries - Receptor.AI 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 Reaxense.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Receptor.AI
 
UPACC
P24462

UPID:
CP3A7_HUMAN

ALTERNATIVE NAMES:
CYPIIIA7; Cytochrome P450-HFLA; P450HLp2

ALTERNATIVE UPACC:
P24462; A4D288; Q9H241

BACKGROUND:
The enzyme Cytochrome P450 3A7, alternatively named CYPIIIA7, Cytochrome P450-HFLA, or P450HLp2, is pivotal in embryonic development, facilitating the metabolism of steroid hormones and vitamins. It achieves this through a mechanism involving molecular oxygen, where one atom is inserted into a substrate and the second is reduced to water, a process supported by NADPH via cytochrome P450 reductase. Its activity includes the metabolism of DHEA and the hydroxylation of estrone and all-trans-retinoic acid, crucial for steroid hormone biosynthesis and fetal development regulation.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Cytochrome P450 3A7 offers a promising avenue for developing therapeutic interventions aimed at managing hormone-related disorders and optimizing fetal development.

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