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.
Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.
We utilise our cutting-edge, exclusive workflow to develop focused 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.
Key features that set our library apart include:
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.