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.
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.
The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.
We employ our advanced, specialised process to create 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.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q9Y5K2
UPID:
KLK4_HUMAN
Alternative names:
Enamel matrix serine proteinase 1; Kallikrein-like protein 1; Prostase; Serine protease 17
Alternative UPACC:
Q9Y5K2; Q4VB16; Q96RU5; Q9GZL6; Q9UBJ6
Background:
Kallikrein-4, also known as Enamel matrix serine proteinase 1, plays a pivotal role in enamel formation, crucial for dental health. It is instrumental during the maturation stage of tooth development, facilitating the clearance of enamel proteins and ensuring the normal structural patterning of the crystalline matrix.
Therapeutic significance:
Kallikrein-4's malfunction is linked to Amelogenesis imperfecta, hypomaturation type, 2A1, a condition affecting enamel formation, leading to softer enamel with a distinctive brown pigment. Understanding the role of Kallikrein-4 could open doors to potential therapeutic strategies for this dental disorder.