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.
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.
Our top-notch dedicated system is used to design specialised libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
P20810
UPID:
ICAL_HUMAN
Alternative names:
Calpain inhibitor; Sperm BS-17 component
Alternative UPACC:
P20810; B7Z468; G5E946; G5E9D3; O95360; Q05DE8; Q7Z4K0; Q96D08; Q9H1Z5
Background:
Calpastatin, known as a Calpain inhibitor and also identified as Sperm BS-17 component, plays a crucial role in inhibiting calpain, a calcium-dependent cysteine protease. This protein is pivotal in the process of postmortem tenderization of meat and is believed to be involved in muscle protein degradation in living tissue.
Therapeutic significance:
The involvement of Calpastatin in Peeling skin with leukonychia, acral punctate keratoses, cheilitis, and knuckle pads, a disease caused by variants affecting its gene, highlights its potential as a target for therapeutic intervention. Understanding the role of Calpastatin could open doors to potential therapeutic strategies.