Focused On-demand Library for Cyclin-dependent kinase 7

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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
P50613

UPID:
CDK7_HUMAN

ALTERNATIVE NAMES:
39 kDa protein kinase; CDK-activating kinase 1; Cell division protein kinase 7; Serine/threonine-protein kinase 1; TFIIH basal transcription factor complex kinase subunit

ALTERNATIVE UPACC:
P50613; Q9BS60; Q9UE19

BACKGROUND:
Cyclin-dependent kinase 7 (CDK7), a 39 kDa protein kinase, is integral to cell cycle regulation and transcriptional control via RNA polymerase II. It activates CDKs necessary for cell cycle transitions by phosphorylation, and is a key component of the CAK complex, influencing transcription initiation and elongation. CDK7's activity is crucial throughout the cell cycle and in response to DNA damage, it modulates p53/TP53 activation, playing a role in cell recovery or apoptosis.

THERAPEUTIC SIGNIFICANCE:
Exploring Cyclin-dependent kinase 7's function offers a pathway to identifying novel therapeutic approaches.

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