Explore the Potential with AI-Driven Innovation
The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.
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 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 distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q92876
UPID:
KLK6_HUMAN
Alternative names:
Neurosin; Protease M; SP59; Serine protease 18; Serine protease 9; Zyme
Alternative UPACC:
Q92876; A6NJA1; A8MW09; Q6H301
Background:
Kallikrein-6, known by alternative names such as Neurosin and Serine protease 9, is a serine protease with a preference for Arg over Lys at the P1 position and Ser or Pro at the P2 position. It is active against substrates like amyloid precursor protein and extracellular matrix proteins, including fibronectin and collagen. Its ability to degrade alpha-synuclein suggests a role in preventing synucleinopathies, including Parkinson's disease.
Therapeutic significance:
Understanding the role of Kallikrein-6 could open doors to potential therapeutic strategies, especially in the context of Parkinson's disease and spinal cord injury recovery. Its involvement in tumor cell migration also indicates a potential target for cancer metastasis inhibition.