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.
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 employ our advanced, specialised process to create targeted 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 distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q8WV74
UPID:
NUDT8_HUMAN
Alternative names:
Nucleoside diphosphate-linked moiety X motif 8
Alternative UPACC:
Q8WV74; Q6ZW59
Background:
Mitochondrial coenzyme A diphosphatase NUDT8, alternatively known as Nucleoside diphosphate-linked moiety X motif 8, plays a crucial role in cellular metabolism. It mediates the hydrolysis of a wide range of CoA and CoA esters, producing 3',5'-ADP and 4'-phosphopantetheine derivatives. NUDT8 exhibits the highest activity towards free CoA, hexanoyl-CoA, and octanoyl-CoA, and is less active against acetyl-CoA. Additionally, it possesses decapping activity towards dpCoA-capped RNAs in vitro.
Therapeutic significance:
Understanding the role of Mitochondrial coenzyme A diphosphatase NUDT8 could open doors to potential therapeutic strategies.