Focused On-demand Library for Thyroid hormone receptor alpha

Focused On-demand Libraries - Reaxense Collaboration

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.

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our high-tech, dedicated method is applied to construct targeted 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.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P10827

UPID:

THA_HUMAN

Alternative names:

Nuclear receptor subfamily 1 group A member 1; V-erbA-related protein 7; c-erbA-1; c-erbA-alpha

Alternative UPACC:

P10827; A8K3B5; P21205; Q8N6A1; Q96H73

Background:

Thyroid hormone receptor alpha, also known as Nuclear receptor subfamily 1 group A member 1, plays a pivotal role in mediating the effects of thyroid hormones, including triiodothyronine and thyroxine. It functions as a high affinity receptor, crucial for regulating transcription either by repressing or activating gene expression. Its alternative names include V-erbA-related protein 7, c-erbA-1, and c-erbA-alpha.

Therapeutic significance:

This receptor's malfunction is linked to Hypothyroidism, congenital, non-goitrous, 6, a condition marked by growth and developmental retardation, skeletal dysplasia, and altered thyroid hormone levels. Understanding the role of Thyroid hormone receptor alpha could open doors to potential therapeutic strategies for this and related thyroid disorders.