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.
The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.
Our library stands out due to several important features:
partner
Reaxense
upacc
Q16678
UPID:
CP1B1_HUMAN
Alternative names:
CYPIB1; Hydroperoxy icosatetraenoate dehydratase
Alternative UPACC:
Q16678; Q5TZW8; Q93089; Q9H316
Background:
Cytochrome P450 1B1 (CYPIB1), a pivotal enzyme in the metabolism of endogenous substrates such as fatty acids, steroid hormones, and vitamins, plays a crucial role in the biosynthesis of all-trans retinoic acid and the metabolism of xenobiotics. Its ability to convert polycyclic aromatic hydrocarbons to DNA-damaging products underscores its significance in biological systems.
Therapeutic significance:
Linked to diseases like Anterior segment dysgenesis 6 and various forms of glaucoma, CYPIB1's involvement in eye development and intraocular pressure regulation highlights its potential as a target for therapeutic intervention. Understanding the role of Cytochrome P450 1B1 could open doors to potential therapeutic strategies.