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.
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.
The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
We employ our advanced, specialised process to create targeted 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
P21964
UPID:
COMT_HUMAN
Alternative names:
-
Alternative UPACC:
P21964; A8MPV9; Q6IB07; Q6ICE6; Q9BWC7
Background:
Catechol O-methyltransferase (COMT) plays a pivotal role in the metabolic inactivation of catecholamine neurotransmitters and hormones. By catalyzing the O-methylation of these molecules, COMT regulates their levels and activity in the brain and other tissues, impacting mood, cognition, and motor control.
Therapeutic significance:
Given its critical function in neurotransmitter metabolism, COMT is closely linked to neurological and psychiatric disorders, notably Schizophrenia. Understanding the role of Catechol O-methyltransferase could open doors to potential therapeutic strategies, especially for conditions marked by dopamine dysregulation.