Explore the Potential with AI-Driven Innovation
Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.
We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.
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.
Several key aspects differentiate our library:
partner
Reaxense
upacc
P15559
UPID:
NQO1_HUMAN
Alternative names:
Azoreductase; DT-diaphorase; Menadione reductase; NAD(P)H:quinone oxidoreductase 1; Phylloquinone reductase; Quinone reductase 1
Alternative UPACC:
P15559; B2R5Y9; B4DNM7; B7ZAD1; Q86UK1
Background:
NAD(P)H dehydrogenase [quinone] 1, known by alternative names such as Azoreductase and Quinone reductase 1, plays a pivotal role in cellular defense mechanisms. It catalyzes the reduction of quinones to hydroquinones, utilizing NADH or NADPH, thereby regulating cellular redox states and detoxifying harmful compounds. Its ability to interact with tumor suppressors TP53 and TP73 highlights its significance in cellular stress responses.
Therapeutic significance:
Understanding the role of NAD(P)H dehydrogenase [quinone] 1 could open doors to potential therapeutic strategies. Its involvement in detoxification and protection against oxidative stress positions it as a target for developing treatments aimed at enhancing cellular resilience to damage.