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.
Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.
The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.
Our high-tech, dedicated method is applied to construct targeted 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 distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q96SQ9
UPID:
CP2S1_HUMAN
Alternative names:
CYPIIS1; Hydroperoxy icosatetraenoate dehydratase; Thromboxane-A synthase
Alternative UPACC:
Q96SQ9; Q9BZ66
Background:
Cytochrome P450 2S1, known by alternative names such as CYPIIS1, Hydroperoxy icosatetraenoate dehydratase, and Thromboxane-A synthase, plays a crucial role in the metabolism of retinoids and eicosanoids. This enzyme, through its monooxygenase activity, contributes significantly to the oxidative metabolism of all-trans-retinoic acid in the epidermis. It utilizes molecular oxygen to insert one oxygen atom into a substrate, simultaneously reducing the second into a water molecule, with NADPH via cytochrome P450 reductase. Beyond its primary function, Cytochrome P450 2S1 exhibits peroxidase and isomerase activities, influencing various oxygenated eicosanoids.
Therapeutic significance:
Understanding the role of Cytochrome P450 2S1 could open doors to potential therapeutic strategies.