AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Protein kinase C theta type

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

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

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.

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