AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cytochrome P450 2C9

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 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.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

P11712

UPID:

CP2C9_HUMAN

Alternative names:

(R)-limonene 6-monooxygenase; (S)-limonene 6-monooxygenase; (S)-limonene 7-monooxygenase; CYPIIC9; Cholesterol 25-hydroxylase; Cytochrome P-450MP; Cytochrome P450 MP-4; Cytochrome P450 MP-8; Cytochrome P450 PB-1; S-mephenytoin 4-hydroxylase

Alternative UPACC:

P11712; P11713; Q16756; Q16872; Q5VX92; Q6IRV8; Q8WW80

Background:

Cytochrome P450 2C9, with alternative names such as Cholesterol 25-hydroxylase and S-mephenytoin 4-hydroxylase, plays a pivotal role in the metabolism of various substances, including fatty acids, steroids, and plant monoterpenes like limonene. It functions by inserting one oxygen atom into a substrate and reducing the second into a water molecule, a process facilitated by electrons from NADPH via cytochrome P450 reductase.

Therapeutic significance:

Understanding the role of Cytochrome P450 2C9 could open doors to potential therapeutic strategies. Its involvement in the metabolism of critical biological molecules highlights its potential as a target for drug discovery, aiming to modulate its activity for therapeutic benefits.

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