Focused On-demand Library for T-cell surface glycoprotein CD3 zeta 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.

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 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.

We employ our advanced, specialised process to create targeted libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

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

P20963

UPID:

CD3Z_HUMAN

Alternative names:

T-cell receptor T3 zeta chain

Alternative UPACC:

P20963; B1AK49; Q5VX13; Q8TAX4

Background:

The T-cell surface glycoprotein CD3 zeta chain, also known as the T-cell receptor T3 zeta chain, is integral to the TCR-CD3 complex on T-lymphocyte surfaces, crucial for the adaptive immune response. It facilitates signal transduction across the cell membrane upon activation by antigen-presenting cells, through phosphorylation of ITAMs by kinases LCK and FYN, leading to ZAP70 activation and subsequent signaling pathway activations. Its role extends to T-cell differentiation and synapse formation in retinal ganglion cells.

Therapeutic significance:

Linked to Immunodeficiency 25, the T-cell surface glycoprotein CD3 zeta chain's dysfunction underscores its therapeutic potential. Understanding its role could unveil novel strategies for treating immune response impairments.