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.
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.
Our high-tech, dedicated method is applied to construct targeted 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
Q8TE04
UPID:
PANK1_HUMAN
Alternative names:
Pantothenic acid kinase 1
Alternative UPACC:
Q8TE04; A6NIP0; Q7RTX6; Q7Z495; Q8TBQ8
Background:
Pantothenate kinase 1, also known as Pantothenic acid kinase 1, plays a pivotal role in cellular metabolism by catalyzing the phosphorylation of pantothenate. This reaction is the first and rate-determining step in the synthesis of coenzyme A (CoA), a critical coenzyme involved in various biochemical pathways including fatty acid synthesis and energy production.
Therapeutic significance:
Understanding the role of Pantothenate kinase 1 could open doors to potential therapeutic strategies. Its central function in CoA synthesis makes it a potential target for addressing metabolic disorders and enhancing cellular energy production.