Focused On-demand Library for Cyclin-dependent kinase 11B

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.


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.


We use our state-of-the-art dedicated workflow for designing focused 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
P21127

UPID:
CD11B_HUMAN

ALTERNATIVE NAMES:
Cell division cycle 2-like protein kinase 1; Cell division protein kinase 11B; Galactosyltransferase-associated protein kinase p58/GTA; PITSLRE serine/threonine-protein kinase CDC2L1; p58 CLK-1

ALTERNATIVE UPACC:
P21127; B7ZVY7; J3KTL7; J3QR29; J3QR44; O95265; Q12817; Q12818; Q12819; Q12820; Q12822; Q8N530; Q9NZS5; Q9UBJ0; Q9UBQ1; Q9UBR0; Q9UNY2; Q9UP57; Q9UP58; Q9UP59

BACKGROUND:
The protein Cyclin-dependent kinase 11B, with alternative names including Cell division protein kinase 11B and p58 CLK-1, is integral to multiple cellular functions such as cell cycle progression, cytokinesis, and apoptosis. Its activity in pre-mRNA splicing, dependent on kinase activity, and the unique function of isoform 7 as a negative regulator of cell cycle progression, underscore its importance in cellular regulation.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Cyclin-dependent kinase 11B offers a pathway to identifying novel therapeutic strategies. Given its critical roles in cell cycle regulation and apoptosis, targeting this protein could provide new avenues for the development of treatments for diseases marked by uncontrolled cell proliferation.

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