Focused On-demand Library for Hepatitis A virus cellular receptor 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

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.

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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q8TDQ0

UPID:

HAVR2_HUMAN

Alternative names:

T-cell immunoglobulin and mucin domain-containing protein 3; T-cell immunoglobulin mucin receptor 3; T-cell membrane protein 3

Alternative UPACC:

Q8TDQ0; B2RAY2; Q8WW60; Q96K94

Background:

Hepatitis A virus cellular receptor 2, also known as T-cell immunoglobulin and mucin domain-containing protein 3, plays a crucial role in modulating immune responses. It functions as a cell surface receptor that can either inhibit or stimulate T-cell responses depending on the cellular context and the ligand involved. Its ability to regulate macrophage activation and promote immunological tolerance highlights its significance in immune regulation.

Therapeutic significance:

The protein's involvement in T-cell lymphoma, subcutaneous panniculitis-like, underscores its therapeutic potential. Understanding the role of Hepatitis A virus cellular receptor 2 could open doors to potential therapeutic strategies for treating this uncommon form of T-cell non-Hodgkin lymphoma and possibly other autoimmune disorders.