Focused On-demand Library for 3-phosphoinositide-dependent protein kinase 1

Focused On-demand Libraries - Receptor.AI 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. Reaxense aids in their synthesis and provision.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
Receptor.AI
 
UPACC
O15530

UPID:
PDPK1_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
O15530; H0Y4Z0; Q59EH6; Q6FI20; Q8IV52; Q9BRD5

BACKGROUND:
The enzyme 3-phosphoinositide-dependent protein kinase 1 (PDK1) serves as a master regulator in various signaling pathways. By phosphorylating key proteins such as AKT, PDK1 is central to processes like glucose uptake, amino acid storage, and cell growth. It negatively regulates TGF-beta-induced signaling and is essential for processes ranging from adipocyte differentiation to cardiac homeostasis and immune cell development.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of 3-phosphoinositide-dependent protein kinase 1 offers promising avenues for developing novel therapeutic interventions.

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