Focused On-demand Library for T-cell surface glycoprotein CD8 alpha 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 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 use our state-of-the-art dedicated workflow for designing focused libraries.

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

P01732

UPID:

CD8A_HUMAN

Alternative names:

T-lymphocyte differentiation antigen T8/Leu-2

Alternative UPACC:

P01732; B4DT80; D6W5M8; Q13970; Q4ZG17

Background:

The T-cell surface glycoprotein CD8 alpha chain, also known as T-lymphocyte differentiation antigen T8/Leu-2, is pivotal in the immune response. It serves as a coreceptor for MHC class I molecule:peptide complex, facilitating the recognition and elimination of infected and tumor cells by cytotoxic T-lymphocytes (CTLs). Additionally, CD8A homodimers on NK-cells enhance survival, enabling the lysis of target cells and promoting the differentiation of activated lymphocytes into memory CD8 T-cells.

Therapeutic significance:

CD8 deficiency, a familial immunologic defect characterized by the absence of CD8+ cells, leads to recurrent bacterial infections. This condition underscores the critical role of the CD8 alpha chain in immune surveillance and defense. Targeting the pathways involving CD8 could offer novel therapeutic strategies for enhancing immune response against infections and possibly cancer.