Focused On-demand Library for Citron Rho-interacting kinase

Details

Focused On-demand Libraries - Receptor.AI 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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by 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 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 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
Receptor.AI
 
UPACC
O14578

UPID:
CTRO_HUMAN

ALTERNATIVE NAMES:
Serine/threonine-protein kinase 21

ALTERNATIVE UPACC:
O14578; Q2M5E1; Q6XUH8; Q86UQ9; Q9UPZ7

BACKGROUND:
The Citron Rho-interacting kinase, known for its alternative name Serine/threonine-protein kinase 21, plays a critical role in cytokinesis and the development of the central nervous system. It functions as a RHO/RAC effector, essential for the localization of KIF14 during cell division, and exhibits serine/threonine protein kinase activity, targeting MYL9/MLC2 for phosphorylation.

THERAPEUTIC SIGNIFICANCE:
Its association with Microcephaly 17, primary, autosomal recessive, highlights the kinase's importance in brain development. The disease's severe manifestations, such as lissencephaly and brainstem hypoplasia, underscore the potential of targeting Citron Rho-interacting kinase in developing treatments for complex neurodevelopmental conditions.

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