Explore the Potential with AI-Driven Innovation
This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.
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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.
Key features that set our library apart include:
partner
Reaxense
upacc
Q9NRD9
UPID:
DUOX1_HUMAN
Alternative names:
Large NOX 1; Long NOX 1; NADPH thyroid oxidase 1; Thyroid oxidase 1
Alternative UPACC:
Q9NRD9; A6NH28; Q14C94; Q6ZMB3; Q6ZR09; Q9NZC1
Background:
Dual oxidase 1, known by alternative names such as Large NOX 1 and Thyroid oxidase 1, plays a pivotal role in generating hydrogen peroxide. This enzyme is essential for the activity of thyroid peroxidase/TPO and lactoperoxidase/LPO, contributing to thyroid hormones synthesis and lactoperoxidase-mediated antimicrobial defense at mucosal surfaces. Its unique peroxidase activity, attributed to its N-terminal peroxidase-like domain, underscores its significance in biological processes.
Therapeutic significance:
Understanding the role of Dual oxidase 1 could open doors to potential therapeutic strategies. Its involvement in crucial biological processes such as thyroid hormone synthesis and antimicrobial defense highlights its potential as a target for therapeutic intervention in related disorders.