Explore the Potential with AI-Driven Innovation
This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.
We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.
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 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:
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.