Focused On-demand Library for T-cell surface glycoprotein CD3 epsilon chain

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.

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.

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.

We use our state-of-the-art dedicated workflow for designing focused libraries.

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P07766

UPID:

CD3E_HUMAN

Alternative names:

T-cell surface antigen T3/Leu-4 epsilon chain

Alternative UPACC:

P07766; A8K997

Background:

The T-cell surface glycoprotein CD3 epsilon chain, known as CD3E, is a crucial component of the TCR-CD3 complex on T-lymphocytes, essential for adaptive immune response. It facilitates signal transduction upon antigen recognition, leading to T-cell activation. CD3E's role extends to T-cell development, initiating TCR-CD3 complex assembly and participating in the complex's internalization and down-regulation.

Therapeutic significance:

Immunodeficiency 18, a primary immunodeficiency with variable severity, is linked to CD3E. This condition underscores the protein's critical role in immune system function, suggesting that targeting CD3E could offer new therapeutic avenues for treating immune disorders.