Focused On-demand Library for Cyclin-dependent kinase 6

Details

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.


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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


Our high-tech, dedicated method is applied to construct 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 distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
Q00534

UPID:
CDK6_HUMAN

ALTERNATIVE NAMES:
Cell division protein kinase 6; Serine/threonine-protein kinase PLSTIRE

ALTERNATIVE UPACC:
Q00534; A4D1G0

BACKGROUND:
The protein Cyclin-dependent kinase 6, with aliases such as Cell division protein kinase 6 and Serine/threonine-protein kinase PLSTIRE, is essential for the regulation of the cell cycle and cell differentiation. It promotes the transition from G1 to S phase, is involved in the phosphorylation of pRB/RB1 and NPM1, and is necessary for the proliferation of certain cell types, including erythroid and hematopoietic cells. Additionally, CDK6 plays a role in neuronal development and the prevention of myeloid differentiation.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in Microcephaly 12, primary, autosomal recessive, a disease marked by reduced head circumference and brain weight, Cyclin-dependent kinase 6 represents a promising target for therapeutic intervention. The exploration of CDK6's biological mechanisms offers a pathway to developing innovative treatments for diseases associated with cell cycle dysregulation.

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