AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cytochrome P450 2F1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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 our partner Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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 is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P24903

UPID:

CP2F1_HUMAN

Alternative names:

CYPIIF1

Alternative UPACC:

P24903; A7KAU6; A7KAU7; A7KAU8; A7KAU9; A7KAV0; Q32MN5; Q8WWJ2

Background:

Cytochrome P450 2F1, alternatively known as CYPIIF1, plays a crucial role in the metabolism of pneumotoxicants, including naphthalene. It exhibits the ability to dealkylate ethoxycoumarin, propoxycoumarin, and pentoxyresorufin, highlighting its significance in bioactivation processes. Notably, it bioactivates 3-methylindole (3MI) into a potentially harmful electrophile, 3-methylene-indolenine, indicating its involvement in complex metabolic pathways.

Therapeutic significance:

Understanding the role of Cytochrome P450 2F1 could open doors to potential therapeutic strategies. Its involvement in the metabolism of toxic compounds and bioactivation processes presents an opportunity for developing interventions that could mitigate the effects of pneumotoxicants and other harmful substances.

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