AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cytochrome P450 1A1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 our partner Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

P04798

UPID:

CP1A1_HUMAN

Alternative names:

Cytochrome P450 form 6; Cytochrome P450-C; Cytochrome P450-P1; Hydroperoxy icosatetraenoate dehydratase

Alternative UPACC:

P04798; A4F3V9; A4F3W0; Q53G18

Background:

Cytochrome P450 1A1, known for its roles as Cytochrome P450 form 6, Cytochrome P450-C, and Cytochrome P450-P1, is a pivotal enzyme in the metabolism of fatty acids, steroid hormones, and vitamins. It catalyzes the insertion of oxygen into substrates, facilitating the metabolism of estrone and 17beta-estradiol into hydroxyestrogens, and the epoxidation of polyunsaturated fatty acids, contributing to the biosynthesis of all-trans retinoic acid in extrahepatic tissues.

Therapeutic significance:

Understanding the role of Cytochrome P450 1A1 could open doors to potential therapeutic strategies.

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