Focused On-demand Libraries - Receptor.AI 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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our high-tech, dedicated method is applied to construct targeted 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
Q504Y2

UPID:
PKDCC_HUMAN

ALTERNATIVE NAMES:
Protein kinase domain-containing protein, cytoplasmic; Protein kinase-like protein SgK493; Sugen kinase 493; Vertebrate lonesome kinase

ALTERNATIVE UPACC:
Q504Y2; D6W5A0; Q96I09

BACKGROUND:
The protein PKDCC, recognized alternatively as Vertebrate lonesome kinase, is a secreted tyrosine-protein kinase crucial for patterning during organ development. It regulates phosphorylation of multiple matrix metalloproteinases and ERP29, indicating its significant role in extracellular matrix remodeling and platelet degranulation.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Extracellular tyrosine-protein kinase PKDCC could open doors to potential therapeutic strategies for diseases like Rhizomelic limb shortening with dysmorphic features, highlighting its therapeutic potential.

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