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:
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.