Focused On-demand Library for Cyclin-dependent kinase 1

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.


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.


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.


We utilise our cutting-edge, exclusive workflow to develop focused 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
P06493

UPID:
CDK1_HUMAN

ALTERNATIVE NAMES:
Cell division control protein 2 homolog; Cell division protein kinase 1; p34 protein kinase

ALTERNATIVE UPACC:
P06493; A8K7C4; C9J497; O60764

BACKGROUND:
Cyclin-dependent kinase 1, recognized as a key player in cell cycle control, is involved in the regulation of the eukaryotic cell cycle. It promotes the transition from G2 to M phase and regulates transitions through G1, highlighting its critical function in cell division. By associating with multiple cyclins and phosphorylating numerous substrates, CDK1 orchestrates the complex process of cell cycle progression, ensuring proper cell division and genomic stability.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Cyclin-dependent kinase 1 offers a promising pathway to identifying novel therapeutic approaches.

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