Focused On-demand Library for Dipeptidyl peptidase 4

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

P27487

UPID:

DPP4_HUMAN

Alternative names:

ADABP; Adenosine deaminase complexing protein 2; Dipeptidyl peptidase IV; T-cell activation antigen CD26; TP103

Alternative UPACC:

P27487; Q53TN1

Background:

Dipeptidyl peptidase 4 (DPP4), also known as CD26, plays a crucial role in immune response, acting as a cell surface glycoprotein receptor essential for T-cell activation. It positively regulates T-cell coactivation, interacts with various proteins such as ADA and CAV1, and is involved in processes like lymphocyte-epithelial cell adhesion and endothelial cell migration. DPP4's serine exopeptidase activity impacts physiological processes by cleaving circulating peptides, including chemokines and growth factors.

Therapeutic significance:

Understanding the role of Dipeptidyl peptidase 4 could open doors to potential therapeutic strategies. Its involvement in T-cell activation and interaction with various proteins presents opportunities for targeted drug development, particularly in immune response modulation and treatment of diseases where T-cell function is compromised.