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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.
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
It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.
Several key aspects differentiate our library:
partner
Reaxense
upacc
O00764
UPID:
PDXK_HUMAN
Alternative names:
Pyridoxine kinase
Alternative UPACC:
O00764; Q7Z2Y0; Q9BS02
Background:
Pyridoxal kinase, also known as Pyridoxine kinase, plays a crucial role in vitamin B6 metabolism. It catalyzes the phosphorylation of vitamin B6 vitamers, converting them into their active phosphate forms, essential for over 140 enzymatic reactions.
Therapeutic significance:
The protein is linked to Neuropathy, hereditary motor and sensory, 6C, with optic atrophy, a disorder marked by progressive muscle weakness and visual impairment. Understanding Pyridoxal kinase's role could unveil new therapeutic strategies for this condition.