Focused On-demand Library for Protein kinase C theta type

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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 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

Q04759

UPID:

KPCT_HUMAN

Alternative names:

nPKC-theta

Alternative UPACC:

Q04759; B4DF52; Q14DH6; Q3MJF1; Q64FY5; Q9H508; Q9H549

Background:

Protein kinase C theta type (nPKC-theta) is a crucial enzyme in T-cell receptor signaling, pivotal for T-cell activation, proliferation, differentiation, and survival. It orchestrates the activation of multiple transcription factors, including NF-kappa-B, JUN, NFATC1, and NFATC2, essential for immune response modulation. nPKC-theta's role extends to platelet signal transduction and insulin signaling regulation, highlighting its broad biological significance.

Therapeutic significance:

Understanding the role of Protein kinase C theta type could open doors to potential therapeutic strategies. Its central role in T-cell mediated immune responses and involvement in signaling pathways offers a promising target for modulating immune disorders and enhancing vaccine efficacy.