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.
From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.
In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.
We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
Q16740
UPID:
CLPP_HUMAN
Alternative names:
Endopeptidase Clp
Alternative UPACC:
Q16740; B2R4W5
Background:
The ATP-dependent Clp protease proteolytic subunit, mitochondrial, also known as Endopeptidase Clp, plays a crucial role in cellular homeostasis. It is part of the Clp complex, which is responsible for the ATP-dependent cleavage of peptides and various proteins. This protease has a broad spectrum of activity, including the degradation of specific substrates such as CSN1S1, CSN2, and CSN3, and plays a central role in the mitochondrial quality control by cleaving PINK1.
Therapeutic significance:
Perrault syndrome 3, a disorder linked to mutations in the gene encoding this protein, highlights its clinical importance. Understanding the role of ATP-dependent Clp protease proteolytic subunit could open doors to potential therapeutic strategies for treating Perrault syndrome 3 and related mitochondrial dysfunctions.