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.
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 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 stands out due to several important features:
partner
Reaxense
upacc
O95544
UPID:
NADK_HUMAN
Alternative names:
Poly(P)/ATP NAD kinase
Alternative UPACC:
O95544; A6NNN3; A8K296; B7Z434; F5GXR5; Q5QPS4; Q9H2P2; Q9H931
Background:
NAD kinase, also known as Poly(P)/ATP NAD kinase, plays a pivotal role in cellular metabolism by catalyzing the phosphorylation of NAD+ to NADP+. This enzymatic activity is crucial for the biosynthesis of NADP+, a cofactor involved in anabolic reactions and antioxidant defense. The enzyme's function underscores its importance in maintaining cellular redox balance and energy metabolism.
Therapeutic significance:
Understanding the role of NAD kinase could open doors to potential therapeutic strategies. Its central role in energy metabolism and redox balance makes it a potential target for developing treatments aimed at metabolic disorders and diseases related to oxidative stress.