Focused On-demand Library for Cyclin-dependent kinase 5

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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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 employ our advanced, specialised process to create targeted 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.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
Q00535

UPID:
CDK5_HUMAN

ALTERNATIVE NAMES:
Cell division protein kinase 5; Cyclin-dependent-like kinase 5; Serine/threonine-protein kinase PSSALRE; Tau protein kinase II catalytic subunit

ALTERNATIVE UPACC:
Q00535; A1XKG3

BACKGROUND:
The enzyme Cyclin-dependent kinase 5, also known as CDK5, is essential for various neuronal functions such as migration, survival, and neurotransmission. It achieves this by phosphorylating key proteins involved in neuronal development and synaptic plasticity. CDK5's unique role is underscored by its activation mechanism, requiring binding to neuronal specific activators.

THERAPEUTIC SIGNIFICANCE:
Given CDK5's involvement in critical neuronal pathways, its dysregulation is implicated in Lissencephaly 7, a disorder leading to death in infancy due to severe brain abnormalities and seizures. Targeting CDK5 could offer groundbreaking therapeutic avenues for this and related neurological diseases.

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