Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
Q14012

UPID:
KCC1A_HUMAN

ALTERNATIVE NAMES:
CaM kinase I; CaM kinase I alpha

ALTERNATIVE UPACC:
Q14012; Q3KPF6

BACKGROUND:
The enzyme Calcium/calmodulin-dependent protein kinase type 1, with alternative names CaM kinase I and CaM kinase I alpha, is integral to the CaMKK-CaMK1 signaling pathway. It influences transcription, cell cycle, differentiation, and actin filament organization. Essential for dendritic growth and synaptic enhancement in hippocampal neurons, it also plays a role in muscle cell differentiation and medulloblastoma cell migration. Its activity affects the phosphorylation of various substrates, impacting neuronal and fibroblast functions.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Calcium/calmodulin-dependent protein kinase type 1 unveils potential avenues for therapeutic intervention.

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