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.
Our high-tech, dedicated method is applied to construct targeted 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.
Our library distinguishes itself through several key aspects:
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.