Focused On-demand Library for Iodotyrosine deiodinase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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

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:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q6PHW0

UPID:

IYD1_HUMAN

Alternative names:

Iodotyrosine dehalogenase 1

Alternative UPACC:

Q6PHW0; C9JFW2; Q2VPW0; Q2VPW1; Q5F1L5; Q5F1L6; Q5THM4; Q6ZP69; Q7Z7D7; Q7Z7D8

Background:

Iodotyrosine deiodinase 1, alternatively known as Iodotyrosine dehalogenase 1, plays a crucial role in thyroid hormone biosynthesis. It catalyzes the dehalogenation of halotyrosines, aiding in iodide salvage by deiodinating the halogenated by-products of thyroid hormone production, such as monoiodotyrosine (L-MIT) and diiodotyrosine (L-DIT). This process ensures the efficient reuse of iodide in hormone-producing pathways.

Therapeutic significance:

The protein is directly linked to Thyroid dyshormonogenesis 4, a disorder characterized by severe hypothyroidism, goiter, and variable mental deficits due to gene variants affecting this protein. Understanding the role of Iodotyrosine deiodinase 1 in this condition could pave the way for innovative therapeutic strategies targeting the underlying genetic causes of thyroid dysfunctions.