Focused On-demand Library for Cytochrome P450 2A7

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

P20853

UPID:

CP2A7_HUMAN

Alternative names:

CYPIIA7; Cytochrome P450 IIA4

Alternative UPACC:

P20853; Q13121

Background:

Cytochrome P450 2A7, known alternatively as CYPIIA7 and Cytochrome P450 IIA4, plays a crucial role in the metabolism of various substances. This enzyme, prevalent in liver microsomes, engages in an NADPH-dependent electron transport pathway, facilitating the oxidation of diverse compounds including steroids, fatty acids, and xenobiotics.

Therapeutic significance:

Understanding the role of Cytochrome P450 2A7 could open doors to potential therapeutic strategies. Its pivotal function in metabolizing a wide array of substances positions it as a key target for drug discovery, aiming to enhance drug efficacy and reduce toxicity.