AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cytochrome P450 2A13

Available from Reaxense
Predicted by Alphafold

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.

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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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.

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

Q16696

UPID:

CP2AD_HUMAN

Alternative names:

CYPIIA13

Alternative UPACC:

Q16696; Q53YR8; Q6R569; Q6R570; Q9H2X2

Background:

Cytochrome P450 2A13 (CYPIIA13), encoded by the gene with accession number Q16696, plays a crucial role in the metabolism of various substances, including carcinogens found in tobacco. It exhibits activities such as coumarin 7-hydroxylase and is active in the metabolic activation of compounds like hexamethylphosphoramide and N-nitrosomethylphenylamine, highlighting its significant role in biochemical pathways.

Therapeutic significance:

Understanding the role of Cytochrome P450 2A13 could open doors to potential therapeutic strategies. Its involvement in the metabolism of carcinogenic substances makes it a target of interest for developing interventions aimed at preventing or treating diseases related to tobacco exposure.

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